IY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C7 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.47Å | 1.45Å | |
| C2 | N10 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C8 | sing | 1.34Å | 1.40Å | Aromatic |
| C5 | N15 | sing | 1.35Å | 1.36Å | |
| C5 | O20 | doub | 1.22Å | 1.23Å | |
| N6 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| N6 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | O21 | doub | 1.22Å | 1.23Å | |
| C7 | N19 | sing | 1.35Å | 1.34Å | |
| C8 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C18 | sing | 1.48Å | 1.47Å | |
| C9 | C14 | doub | 1.37Å | 1.36Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
| N10 | C28 | sing | 1.46Å | 1.46Å | |
| N11 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C17 | sing | 1.41Å | 1.47Å | Aromatic |
| C14 | N15 | sing | 1.39Å | 1.40Å | |
| C16 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| C18 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C29 | sing | 1.46Å | 1.46Å | |
| N19 | C30 | sing | 1.47Å | 1.46Å | |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.37Å | |
| C13 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C28 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| N15 | H34 | sing | 0.97Å | 1.00Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.08Å | 1.08Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H48 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C30 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 125.2° | 126.3° |
| C7 | C1 | C12 | 130.2° | 126.4° |
| C1 | C7 | O21 | 118.2° | 120.0° |
| C1 | C7 | N19 | 119.6° | 120.0° |
| C2 | C1 | C12 | 104.4° | 107.2° |
| C1 | C2 | C5 | 132.6° | 126.5° |
| C1 | C2 | N10 | 106.4° | 106.9° |
| C1 | C12 | N11 | 111.9° | 108.5° |
| C1 | C12 | H32 | 124.1° | 125.7° |
| C5 | C2 | N10 | 121.0° | 126.5° |
| C2 | C5 | N15 | 116.4° | 120.0° |
| C2 | C5 | O20 | 120.7° | 120.0° |
| C2 | N10 | N11 | 112.0° | 108.2° |
| C2 | N10 | C28 | 129.4° | 125.9° |
| N6 | C3 | N4 | 110.5° | 108.3° |
| N6 | C3 | C9 | 119.0° | 119.7° |
| C3 | N6 | C13 | 107.5° | 107.1° |
| C3 | N6 | C16 | 122.1° | 120.6° |
| N4 | C3 | C9 | 130.5° | 132.0° |
| C3 | N4 | C8 | 105.5° | 109.1° |
| C3 | C9 | C14 | 119.1° | 119.3° |
| C3 | C9 | H31 | 120.4° | 120.4° |
| N4 | C8 | C13 | 110.4° | 108.3° |
| N4 | C8 | C18 | 121.8° | 125.9° |
| N15 | C5 | O20 | 122.9° | 120.0° |
| C5 | N15 | C14 | 124.5° | 120.1° |
| C5 | N15 | H34 | 117.7° | 120.0° |
| C13 | N6 | C16 | 130.4° | 132.3° |
| N6 | C13 | C8 | 106.1° | 107.1° |
| N6 | C13 | H33 | 126.9° | 126.4° |
| N6 | C16 | C17 | 120.5° | 120.7° |
| N6 | C16 | H35 | 119.7° | 119.6° |
| O21 | C7 | N19 | 122.1° | 120.0° |
| C7 | N19 | C29 | 119.1° | 120.0° |
| C7 | N19 | C30 | 127.1° | 120.0° |
| C13 | C8 | C18 | 127.1° | 125.8° |
| C8 | C13 | H33 | 127.0° | 126.4° |
| C8 | C18 | C22 | 120.8° | 120.1° |
| C8 | C18 | C23 | 119.9° | 120.1° |
| C9 | C14 | C17 | 120.5° | 119.5° |
| C9 | C14 | N15 | 126.7° | 120.3° |
| C14 | C9 | H31 | 120.5° | 120.3° |
| N11 | N10 | C28 | 118.6° | 125.9° |
| N10 | N11 | C12 | 105.3° | 109.2° |
| N10 | C28 | H42 | 109.5° | 109.5° |
| N10 | C28 | H41 | 109.5° | 109.5° |
| N10 | C28 | H43 | 109.5° | 109.5° |
| N11 | C12 | H32 | 124.0° | 125.8° |
| C17 | C14 | N15 | 112.7° | 120.2° |
| C14 | C17 | C16 | 118.8° | 120.2° |
| C14 | C17 | H36 | 120.6° | 119.9° |
| C14 | N15 | H34 | 117.7° | 120.0° |
| C16 | C17 | H36 | 120.6° | 119.9° |
| C17 | C16 | H35 | 119.7° | 119.7° |
| C22 | C18 | C23 | 118.3° | 119.8° |
| C18 | C22 | C25 | 120.9° | 119.9° |
| C18 | C22 | H37 | 119.6° | 120.1° |
| C18 | C23 | C26 | 121.2° | 119.9° |
| C18 | C23 | H38 | 119.4° | 120.0° |
| C29 | N19 | C30 | 113.8° | 120.0° |
| N19 | C29 | H45 | 109.5° | 109.5° |
| N19 | C29 | H46 | 109.5° | 109.5° |
| N19 | C29 | H44 | 109.5° | 109.5° |
| N19 | C30 | H48 | 109.5° | 109.5° |
| N19 | C30 | H47 | 109.4° | 109.5° |
| N19 | C30 | H49 | 109.4° | 109.5° |
| C22 | C25 | C24 | 118.2° | 120.1° |
| C25 | C22 | H37 | 119.5° | 120.0° |
| C22 | C25 | H39 | 120.9° | 120.0° |
| C23 | C26 | C24 | 118.3° | 120.1° |
| C23 | C26 | H40 | 120.8° | 120.0° |
| C26 | C23 | H38 | 119.4° | 120.1° |
| C25 | C24 | C26 | 122.8° | 120.2° |
| C25 | C24 | F27 | 118.7° | 119.9° |
| C24 | C25 | H39 | 120.8° | 119.9° |
| C26 | C24 | F27 | 118.5° | 119.9° |
| C24 | C26 | H40 | 120.9° | 120.0° |
| H42 | C28 | H41 | 109.5° | 109.5° |
| H42 | C28 | H43 | 109.5° | 109.5° |
| H41 | C28 | H43 | 109.4° | 109.4° |
| H45 | C29 | H46 | 109.5° | 109.5° |
| H45 | C29 | H44 | 109.4° | 109.5° |
| H46 | C29 | H44 | 109.5° | 109.5° |
| H48 | C30 | H47 | 109.5° | 109.4° |
| H48 | C30 | H49 | 109.5° | 109.5° |
| H47 | C30 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C12 | 177.0° | 179.8° |
| C7 | C1 | C2 | C5 | 3.8° | 0.0° |
| C7 | C1 | C2 | N10 | 177.5° | 179.9° |
| C1 | C7 | O21 | N19 | 177.8° | 179.9° |
| C7 | C1 | C12 | N11 | 177.8° | 179.8° |
| C1 | C7 | N19 | C29 | 178.8° | 175.8° |
| C1 | C7 | N19 | C30 | 3.5° | 4.2° |
| C7 | C1 | C12 | H32 | 2.2° | 0.1° |
| C1 | C2 | C5 | N10 | 178.6° | 179.9° |
| C1 | C2 | C5 | N15 | 35.5° | 100.1° |
| C1 | C2 | C5 | O20 | 143.4° | 80.2° |
| C2 | C1 | C7 | O21 | 45.9° | 37.2° |
| C2 | C1 | C7 | N19 | 136.2° | 142.9° |
| C1 | C2 | N10 | N11 | 0.2° | 0.0° |
| C1 | C2 | N10 | C28 | 178.7° | 180.0° |
| C2 | C1 | C12 | N11 | 1.0° | 0.4° |
| C2 | C1 | C12 | H32 | 179.0° | 179.7° |
| C12 | C1 | C2 | C5 | 179.2° | 179.8° |
| C12 | C1 | C2 | N10 | 0.5° | 0.3° |
| C12 | C1 | C7 | O21 | 130.2° | 142.6° |
| C12 | C1 | C7 | N19 | 47.6° | 37.3° |
| C1 | C12 | N11 | N10 | 1.1° | 0.4° |
| C1 | C12 | N11 | H32 | 180.0° | 179.9° |
| C2 | C5 | N15 | O20 | 178.9° | 179.7° |
| C5 | C2 | N10 | N11 | 178.7° | 179.9° |
| C5 | C2 | N10 | C28 | 0.2° | 0.1° |
| C2 | C5 | N15 | C14 | 178.2° | 175.5° |
| C2 | C5 | N15 | H34 | 1.8° | 4.5° |
| N10 | C2 | C5 | N15 | 145.9° | 80.0° |
| N10 | C2 | C5 | O20 | 35.2° | 99.7° |
| C2 | N10 | N11 | C28 | 178.7° | 179.9° |
| C2 | N10 | N11 | C12 | 0.8° | 0.2° |
| C2 | N10 | C28 | H42 | 178.5° | 94.9° |
| C2 | N10 | C28 | H41 | 58.5° | 145.1° |
| C2 | N10 | C28 | H43 | 61.5° | 25.1° |
| N6 | C3 | N4 | C9 | 179.3° | 179.5° |
| N6 | C3 | N4 | C8 | 1.3° | 0.2° |
| C3 | N6 | C13 | C16 | 178.0° | 179.6° |
| C3 | N6 | C13 | C8 | 2.6° | 0.4° |
| N6 | C3 | C9 | C14 | 0.1° | 0.8° |
| C3 | N6 | C16 | C17 | 0.4° | 0.0° |
| C3 | N6 | C13 | H33 | 177.4° | 179.6° |
| N6 | C3 | C9 | H31 | 179.9° | 179.9° |
| C3 | N6 | C16 | H35 | 179.6° | 180.0° |
| N4 | C3 | N6 | C13 | 0.8° | 0.4° |
| N4 | C3 | N6 | C16 | 179.0° | 180.0° |
| C3 | N4 | C8 | C13 | 3.0° | 0.0° |
| C3 | N4 | C8 | C18 | 174.1° | 179.7° |
| N4 | C3 | C9 | C14 | 179.3° | 179.7° |
| N4 | C3 | C9 | H31 | 0.6° | 0.6° |
| C9 | C3 | N4 | C8 | 179.4° | 179.7° |
| C9 | C3 | N6 | C13 | 178.6° | 179.9° |
| C9 | C3 | N6 | C16 | 0.4° | 0.4° |
| C3 | C9 | C14 | H31 | 180.0° | 179.1° |
| C3 | C9 | C14 | C17 | 0.5° | 0.9° |
| C3 | C9 | C14 | N15 | 179.7° | 180.0° |
| N4 | C8 | C13 | N6 | 3.5° | 0.2° |
| N4 | C8 | C13 | C18 | 170.5° | 179.8° |
| N4 | C8 | C18 | C22 | 14.1° | 0.3° |
| N4 | C8 | C18 | C23 | 177.6° | 179.7° |
| N4 | C8 | C13 | H33 | 176.5° | 179.7° |
| C5 | N15 | C14 | C9 | 14.9° | 172.2° |
| C5 | N15 | C14 | C17 | 165.3° | 8.7° |
| C5 | N15 | C14 | H34 | 180.0° | 180.0° |
| O20 | C5 | N15 | C14 | 0.7° | 4.2° |
| O20 | C5 | N15 | H34 | 179.3° | 175.8° |
| N6 | C13 | C8 | H33 | 180.0° | 179.9° |
| N6 | C13 | C8 | C18 | 174.1° | 180.0° |
| C13 | N6 | C16 | C17 | 178.2° | 179.5° |
| C13 | N6 | C16 | H35 | 1.8° | 0.5° |
| C16 | N6 | C13 | C8 | 179.4° | 179.9° |
| N6 | C16 | C17 | C14 | 0.0° | 0.0° |
| N6 | C16 | C17 | H35 | 180.0° | 180.0° |
| C16 | N6 | C13 | H33 | 0.6° | 0.0° |
| N6 | C16 | C17 | H36 | 180.0° | 180.0° |
| O21 | C7 | N19 | C29 | 1.0° | 4.3° |
| O21 | C7 | N19 | C30 | 178.8° | 175.7° |
| C7 | N19 | C29 | C30 | 178.0° | 180.0° |
| C7 | N19 | C29 | H45 | 180.0° | 90.0° |
| C7 | N19 | C29 | H46 | 60.0° | 150.0° |
| C7 | N19 | C29 | H44 | 60.0° | 30.0° |
| C7 | N19 | C30 | H48 | 180.0° | 91.8° |
| C7 | N19 | C30 | H47 | 60.0° | 148.2° |
| C7 | N19 | C30 | H49 | 60.0° | 28.2° |
| C13 | C8 | C18 | C22 | 155.4° | 180.0° |
| C13 | C8 | C18 | C23 | 12.9° | 0.0° |
| C8 | C18 | C22 | C23 | 168.5° | 180.0° |
| C8 | C18 | C22 | C25 | 173.7° | 180.0° |
| C8 | C18 | C23 | C26 | 173.8° | 179.9° |
| C18 | C8 | C13 | H33 | 6.0° | 0.0° |
| C8 | C18 | C22 | H37 | 6.3° | 0.4° |
| C8 | C18 | C23 | H38 | 6.2° | 0.0° |
| C9 | C14 | C17 | N15 | 179.8° | 179.1° |
| C9 | C14 | C17 | C16 | 0.4° | 0.5° |
| C9 | C14 | C17 | H36 | 179.6° | 179.6° |
| C9 | C14 | N15 | H34 | 165.1° | 7.8° |
| N11 | N10 | C28 | H42 | 0.0° | 85.0° |
| N11 | N10 | C28 | H41 | 120.0° | 35.0° |
| N11 | N10 | C28 | H43 | 120.0° | 154.9° |
| N10 | N11 | C12 | H32 | 178.9° | 179.7° |
| C28 | N10 | N11 | C12 | 179.5° | 179.7° |
| N10 | C28 | H42 | H41 | 120.0° | 120.0° |
| N10 | C28 | H42 | H43 | 120.0° | 120.0° |
| N10 | C28 | H41 | H43 | 120.0° | 120.0° |
| C14 | C17 | C16 | H36 | 180.0° | 179.9° |
| C17 | C14 | C9 | H31 | 179.5° | 179.9° |
| C17 | C14 | N15 | H34 | 14.7° | 171.3° |
| C14 | C17 | C16 | H35 | 179.9° | 180.0° |
| N15 | C14 | C17 | C16 | 179.8° | 179.6° |
| N15 | C14 | C17 | H36 | 0.3° | 0.5° |
| N15 | C14 | C9 | H31 | 0.3° | 0.9° |
| C18 | C22 | C25 | H37 | 180.0° | 179.7° |
| C22 | C18 | C23 | C26 | 5.1° | 0.0° |
| C18 | C22 | C25 | C24 | 2.9° | 0.3° |
| C22 | C18 | C23 | H38 | 174.8° | 180.0° |
| C18 | C22 | C25 | H39 | 177.1° | 179.7° |
| C23 | C18 | C22 | C25 | 5.2° | 0.0° |
| C18 | C23 | C26 | H38 | 180.0° | 179.9° |
| C18 | C23 | C26 | C24 | 2.7° | 0.2° |
| C23 | C18 | C22 | H37 | 174.8° | 179.7° |
| C18 | C23 | C26 | H40 | 177.2° | 179.8° |
| N19 | C29 | H45 | H46 | 120.0° | 120.0° |
| N19 | C29 | H45 | H44 | 120.0° | 120.0° |
| N19 | C29 | H46 | H44 | 120.0° | 120.0° |
| C29 | N19 | C30 | H48 | 2.2° | 88.2° |
| C29 | N19 | C30 | H47 | 117.9° | 31.7° |
| C29 | N19 | C30 | H49 | 122.2° | 151.8° |
| C30 | N19 | C29 | H45 | 1.9° | 90.0° |
| C30 | N19 | C29 | H46 | 122.0° | 30.0° |
| C30 | N19 | C29 | H44 | 118.0° | 150.0° |
| N19 | C30 | H48 | H47 | 120.0° | 120.0° |
| N19 | C30 | H48 | H49 | 120.0° | 120.0° |
| N19 | C30 | H47 | H49 | 119.9° | 120.0° |
| C22 | C25 | C24 | H39 | 180.0° | 180.0° |
| C22 | C25 | C24 | C26 | 0.4° | 0.6° |
| C22 | C25 | C24 | F27 | 179.9° | 180.0° |
| C23 | C26 | C24 | C25 | 0.3° | 0.5° |
| C23 | C26 | C24 | H40 | 180.0° | 179.6° |
| C23 | C26 | C24 | F27 | 179.9° | 179.9° |
| C25 | C24 | C26 | F27 | 179.7° | 179.4° |
| C24 | C25 | C22 | H37 | 177.1° | 180.0° |
| C25 | C24 | C26 | H40 | 179.6° | 179.9° |
| C24 | C26 | C23 | H38 | 177.2° | 179.7° |
| C26 | C24 | C25 | H39 | 179.6° | 179.4° |
| F27 | C24 | C26 | H40 | 0.1° | 0.5° |
| F27 | C24 | C25 | H39 | 0.1° | 0.0° |
| H36 | C17 | C16 | H35 | 0.0° | 0.0° |
| H37 | C22 | C25 | H39 | 2.9° | 0.0° |
| H40 | C26 | C23 | H38 | 2.8° | 0.1° |
| H42 | C28 | H41 | H43 | 120.0° | 119.9° |
| H45 | C29 | H46 | H44 | 120.0° | 120.0° |
| H48 | C30 | H47 | H49 | 120.0° | 120.0° |
