IEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.34Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C14 | N15 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | N18 | doub | 1.30Å | 1.31Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
| N15 | C25 | sing | 1.40Å | 1.44Å | |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.45Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C13 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C26 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.08Å | 1.08Å | |
| C28 | H50 | sing | 1.08Å | 1.08Å | |
| C1 | H31 | sing | 1.08Å | 1.08Å | |
| C2 | H32 | sing | 1.08Å | 1.08Å | |
| C3 | H33 | sing | 1.08Å | 1.08Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å | |
| C12 | H39 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.4° | 121.0° |
| C1 | C2 | C3 | 120.7° | 120.9° |
| C2 | C1 | H31 | 119.8° | 119.5° |
| C1 | C2 | H32 | 119.7° | 119.5° |
| C1 | C4 | C5 | 120.0° | 119.7° |
| C4 | C1 | H31 | 119.8° | 119.5° |
| C1 | C4 | H34 | 120.0° | 120.1° |
| C2 | C3 | C6 | 120.3° | 119.8° |
| C3 | C2 | H32 | 119.7° | 119.6° |
| C2 | C3 | H33 | 119.8° | 120.1° |
| C3 | C6 | C5 | 119.4° | 119.3° |
| C3 | C6 | N7 | 119.6° | 121.1° |
| C6 | C3 | H33 | 119.8° | 120.1° |
| C4 | C5 | N10 | 120.2° | 121.1° |
| C4 | C5 | C6 | 119.0° | 119.4° |
| C5 | C4 | H34 | 120.0° | 120.2° |
| N10 | C5 | C6 | 120.9° | 119.6° |
| C5 | N10 | C9 | 117.5° | 119.7° |
| C5 | C6 | N7 | 121.0° | 119.6° |
| C6 | N7 | C8 | 118.0° | 119.7° |
| N7 | C8 | C9 | 121.1° | 120.7° |
| N7 | C8 | C11 | 116.2° | 119.7° |
| C9 | C8 | C11 | 122.6° | 119.6° |
| C8 | C9 | N10 | 121.3° | 120.7° |
| C8 | C9 | C12 | 125.5° | 119.7° |
| C8 | C11 | H36 | 109.5° | 109.5° |
| C8 | C11 | H35 | 109.5° | 109.5° |
| C8 | C11 | H37 | 109.4° | 109.4° |
| N10 | C9 | C12 | 113.1° | 119.6° |
| C9 | C12 | C13 | 110.9° | 109.5° |
| C9 | C12 | H39 | 109.1° | 109.5° |
| C9 | C12 | H38 | 109.1° | 109.5° |
| C12 | C13 | C14 | 112.5° | 109.5° |
| C12 | C13 | H40 | 108.7° | 109.5° |
| C12 | C13 | H41 | 108.7° | 109.4° |
| C13 | C12 | H39 | 109.1° | 109.5° |
| C13 | C12 | H38 | 109.1° | 109.4° |
| C13 | C14 | N15 | 125.7° | 125.6° |
| C13 | C14 | N18 | 123.5° | 125.6° |
| C14 | C13 | H40 | 108.7° | 109.4° |
| C14 | C13 | H41 | 108.7° | 109.5° |
| N15 | C14 | N18 | 110.9° | 108.8° |
| C14 | N15 | C16 | 107.4° | 107.3° |
| C14 | N15 | C25 | 129.2° | 126.3° |
| C14 | N18 | C17 | 105.2° | 109.3° |
| C16 | N15 | C25 | 123.2° | 126.4° |
| N15 | C16 | C17 | 105.4° | 106.7° |
| N15 | C16 | H42 | 127.3° | 126.6° |
| N15 | C25 | C26 | 120.0° | 120.1° |
| N15 | C25 | C30 | 120.4° | 120.0° |
| C16 | C17 | N18 | 111.2° | 107.8° |
| C16 | C17 | C19 | 128.3° | 126.1° |
| C17 | C16 | H42 | 127.3° | 126.7° |
| N18 | C17 | C19 | 120.5° | 126.1° |
| C17 | C19 | C20 | 120.8° | 120.1° |
| C17 | C19 | C24 | 120.2° | 120.1° |
| C20 | C19 | C24 | 118.9° | 119.8° |
| C19 | C20 | C21 | 120.4° | 119.8° |
| C19 | C20 | H43 | 119.8° | 120.1° |
| C19 | C24 | C23 | 120.0° | 119.9° |
| C19 | C24 | H47 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H43 | 119.8° | 120.1° |
| C20 | C21 | H44 | 119.8° | 119.9° |
| C21 | C22 | C23 | 119.7° | 120.3° |
| C22 | C21 | H44 | 119.8° | 120.0° |
| C21 | C22 | H45 | 120.1° | 119.8° |
| C22 | C23 | C24 | 120.4° | 120.1° |
| C23 | C22 | H45 | 120.1° | 119.9° |
| C22 | C23 | H46 | 119.7° | 120.0° |
| C24 | C23 | H46 | 119.8° | 119.9° |
| C23 | C24 | H47 | 120.0° | 120.1° |
| C26 | C25 | C30 | 119.6° | 119.9° |
| C25 | C26 | C27 | 119.6° | 119.9° |
| C25 | C26 | H48 | 120.2° | 120.0° |
| C25 | C30 | C29 | 120.1° | 119.9° |
| C25 | C30 | H52 | 119.9° | 120.0° |
| C26 | C27 | C28 | 120.5° | 120.0° |
| C27 | C26 | H48 | 120.2° | 120.0° |
| C26 | C27 | H49 | 119.8° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.2° |
| C28 | C27 | H49 | 119.8° | 120.0° |
| C27 | C28 | H50 | 120.1° | 119.9° |
| C28 | C29 | C30 | 120.6° | 120.1° |
| C29 | C28 | H50 | 120.2° | 119.9° |
| C28 | C29 | H51 | 119.7° | 120.0° |
| C30 | C29 | H51 | 119.7° | 119.9° |
| C29 | C30 | H52 | 119.9° | 120.1° |
| H36 | C11 | H35 | 109.5° | 109.5° |
| H36 | C11 | H37 | 109.5° | 109.5° |
| H35 | C11 | H37 | 109.5° | 109.5° |
| H40 | C13 | H41 | 109.5° | 109.5° |
| H39 | C12 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H31 | 180.0° | 179.8° |
| C1 | C2 | C3 | H32 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 3.0° | 0.1° |
| C2 | C1 | C4 | C5 | 2.1° | 0.0° |
| C1 | C2 | C3 | H33 | 177.0° | 179.9° |
| C2 | C1 | C4 | H34 | 177.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C4 | C5 | H34 | 180.0° | 179.9° |
| C1 | C4 | C5 | N10 | 179.9° | 180.0° |
| C1 | C4 | C5 | C6 | 0.7° | 0.0° |
| C4 | C1 | C2 | H32 | 179.8° | 180.0° |
| C2 | C3 | C6 | H33 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 4.4° | 0.1° |
| C2 | C3 | C6 | N7 | 177.5° | 180.0° |
| C3 | C2 | C1 | H31 | 179.8° | 179.7° |
| C3 | C6 | C5 | C4 | 2.5° | 0.1° |
| C3 | C6 | C5 | N10 | 176.9° | 180.0° |
| C3 | C6 | C5 | N7 | 178.1° | 179.9° |
| C3 | C6 | N7 | C8 | 179.4° | 180.0° |
| C6 | C3 | C2 | H32 | 176.9° | 180.0° |
| C4 | C5 | N10 | C6 | 179.4° | 180.0° |
| C4 | C5 | C6 | N7 | 179.4° | 180.0° |
| C4 | C5 | N10 | C9 | 177.6° | 180.0° |
| C5 | C4 | C1 | H31 | 177.9° | 179.8° |
| N10 | C5 | C6 | N7 | 1.2° | 0.1° |
| C5 | N10 | C9 | C8 | 1.2° | 0.0° |
| C5 | N10 | C9 | C12 | 178.3° | 180.0° |
| N10 | C5 | C4 | H34 | 0.1° | 0.0° |
| C5 | C6 | N7 | C8 | 2.5° | 0.1° |
| C6 | C5 | N10 | C9 | 3.0° | 0.0° |
| C5 | C6 | C3 | H33 | 175.6° | 180.0° |
| C6 | C5 | C4 | H34 | 179.3° | 180.0° |
| C6 | N7 | C8 | C9 | 4.4° | 0.1° |
| C6 | N7 | C8 | C11 | 178.8° | 180.0° |
| N7 | C6 | C3 | H33 | 2.5° | 0.2° |
| N7 | C8 | C9 | C11 | 176.6° | 180.0° |
| N7 | C8 | C9 | N10 | 2.6° | 0.0° |
| N7 | C8 | C9 | C12 | 177.9° | 180.0° |
| N7 | C8 | C11 | H36 | 0.0° | 95.4° |
| N7 | C8 | C11 | H35 | 120.0° | 144.6° |
| N7 | C8 | C11 | H37 | 120.0° | 24.6° |
| C8 | C9 | N10 | C12 | 179.5° | 180.0° |
| C8 | C9 | C12 | C13 | 94.7° | 85.1° |
| C9 | C8 | C11 | H36 | 176.8° | 84.6° |
| C9 | C8 | C11 | H35 | 63.2° | 35.5° |
| C9 | C8 | C11 | H37 | 56.7° | 155.4° |
| C8 | C9 | C12 | H39 | 145.1° | 34.9° |
| C8 | C9 | C12 | H38 | 25.5° | 154.9° |
| C11 | C8 | C9 | N10 | 179.2° | 180.0° |
| C11 | C8 | C9 | C12 | 1.3° | 0.0° |
| C8 | C11 | H36 | H35 | 120.0° | 120.0° |
| C8 | C11 | H36 | H37 | 120.0° | 120.0° |
| C8 | C11 | H35 | H37 | 119.9° | 120.0° |
| N10 | C9 | C12 | C13 | 84.8° | 94.9° |
| N10 | C9 | C12 | H39 | 35.4° | 145.1° |
| N10 | C9 | C12 | H38 | 155.0° | 25.1° |
| C9 | C12 | C13 | H39 | 120.2° | 120.0° |
| C9 | C12 | C13 | H38 | 120.2° | 120.0° |
| C9 | C12 | C13 | C14 | 169.2° | 175.3° |
| C9 | C12 | C13 | H40 | 48.8° | 55.3° |
| C9 | C12 | C13 | H41 | 70.3° | 64.7° |
| C9 | C12 | H39 | H38 | 119.4° | 120.0° |
| C12 | C13 | C14 | H40 | 120.4° | 120.0° |
| C12 | C13 | C14 | H41 | 120.5° | 120.0° |
| C12 | C13 | C14 | N15 | 125.9° | 84.9° |
| C12 | C13 | C14 | N18 | 53.0° | 95.4° |
| C12 | C13 | H40 | H41 | 118.6° | 120.0° |
| C13 | C12 | H39 | H38 | 119.3° | 120.0° |
| C13 | C14 | N15 | N18 | 179.0° | 179.7° |
| C13 | C14 | N15 | C16 | 179.7° | 180.0° |
| C13 | C14 | N15 | C25 | 4.8° | 0.3° |
| C13 | C14 | N18 | C17 | 179.0° | 179.8° |
| C14 | C13 | H40 | H41 | 118.6° | 120.0° |
| C14 | C13 | C12 | H39 | 70.5° | 55.3° |
| C14 | C13 | C12 | H38 | 49.0° | 64.7° |
| C14 | N15 | C16 | C25 | 175.8° | 179.7° |
| C14 | N15 | C16 | C17 | 1.2° | 0.0° |
| N15 | C14 | N18 | C17 | 0.1° | 0.4° |
| C14 | N15 | C25 | C26 | 111.6° | 123.9° |
| C14 | N15 | C25 | C30 | 65.9° | 55.9° |
| N15 | C14 | C13 | H40 | 5.5° | 155.1° |
| N15 | C14 | C13 | H41 | 113.6° | 35.1° |
| C14 | N15 | C16 | H42 | 178.8° | 179.7° |
| N18 | C14 | N15 | C16 | 0.7° | 0.3° |
| N18 | C14 | N15 | C25 | 176.2° | 180.0° |
| C14 | N18 | C17 | C16 | 0.9° | 0.4° |
| C14 | N18 | C17 | C19 | 177.3° | 179.6° |
| N18 | C14 | C13 | H40 | 173.4° | 24.6° |
| N18 | C14 | C13 | H41 | 67.5° | 144.6° |
| N15 | C16 | C17 | H42 | 180.0° | 179.7° |
| N15 | C16 | C17 | N18 | 1.3° | 0.3° |
| N15 | C16 | C17 | C19 | 176.7° | 179.8° |
| C16 | N15 | C25 | C26 | 63.3° | 55.8° |
| C16 | N15 | C25 | C30 | 119.3° | 124.4° |
| C25 | N15 | C16 | C17 | 177.0° | 179.7° |
| N15 | C25 | C26 | C30 | 177.5° | 179.8° |
| N15 | C25 | C26 | C27 | 177.9° | 179.8° |
| N15 | C25 | C30 | C29 | 176.7° | 179.7° |
| C25 | N15 | C16 | H42 | 2.9° | 0.0° |
| N15 | C25 | C26 | H48 | 2.1° | 0.2° |
| N15 | C25 | C30 | H52 | 3.3° | 0.2° |
| C16 | C17 | N18 | C19 | 178.1° | 180.0° |
| C16 | C17 | C19 | C20 | 174.2° | 180.0° |
| C16 | C17 | C19 | C24 | 2.0° | 0.3° |
| N18 | C17 | C19 | C20 | 8.0° | 0.1° |
| N18 | C17 | C19 | C24 | 175.8° | 179.7° |
| N18 | C17 | C16 | H42 | 178.7° | 180.0° |
| C17 | C19 | C20 | C24 | 176.2° | 179.7° |
| C17 | C19 | C20 | C21 | 177.8° | 180.0° |
| C17 | C19 | C24 | C23 | 178.0° | 179.7° |
| C19 | C17 | C16 | H42 | 3.4° | 0.0° |
| C17 | C19 | C20 | H43 | 2.3° | 0.0° |
| C17 | C19 | C24 | H47 | 2.0° | 0.0° |
| C19 | C20 | C21 | H43 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C24 | C23 | 1.7° | 0.6° |
| C19 | C20 | C21 | H44 | 179.7° | 180.0° |
| C20 | C19 | C24 | H47 | 178.3° | 179.7° |
| C24 | C19 | C20 | C21 | 1.5° | 0.2° |
| C19 | C24 | C23 | C22 | 0.1° | 0.7° |
| C19 | C24 | C23 | H47 | 180.0° | 179.7° |
| C24 | C19 | C20 | H43 | 178.5° | 179.7° |
| C19 | C24 | C23 | H46 | 179.9° | 179.7° |
| C20 | C21 | C22 | H44 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.9° | 0.0° |
| C20 | C21 | C22 | H45 | 178.1° | 180.0° |
| C21 | C22 | C23 | H45 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.7° | 0.4° |
| C22 | C21 | C20 | H43 | 179.7° | 180.0° |
| C21 | C22 | C23 | H46 | 178.3° | 180.0° |
| C22 | C23 | C24 | H46 | 180.0° | 179.6° |
| C23 | C22 | C21 | H44 | 178.1° | 179.9° |
| C22 | C23 | C24 | H47 | 179.9° | 179.7° |
| C24 | C23 | C22 | H45 | 178.3° | 179.7° |
| C25 | C26 | C27 | H48 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 2.0° | 0.0° |
| C26 | C25 | C30 | C29 | 0.8° | 0.1° |
| C25 | C26 | C27 | H49 | 178.1° | 179.9° |
| C26 | C25 | C30 | H52 | 179.2° | 180.0° |
| C30 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C30 | C29 | C28 | 0.4° | 0.0° |
| C25 | C30 | C29 | H52 | 180.0° | 179.9° |
| C30 | C25 | C26 | H48 | 179.6° | 180.0° |
| C25 | C30 | C29 | H51 | 179.6° | 179.9° |
| C26 | C27 | C28 | H49 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 2.3° | 0.0° |
| C26 | C27 | C28 | H50 | 177.7° | 180.0° |
| C27 | C28 | C29 | H50 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 1.1° | 0.0° |
| C28 | C27 | C26 | H48 | 178.0° | 180.0° |
| C27 | C28 | C29 | H51 | 178.9° | 179.9° |
| C28 | C29 | C30 | H51 | 180.0° | 179.9° |
| C29 | C28 | C27 | H49 | 177.7° | 180.0° |
| C28 | C29 | C30 | H52 | 179.6° | 180.0° |
| C30 | C29 | C28 | H50 | 178.9° | 180.0° |
| H36 | C11 | H35 | H37 | 120.0° | 120.0° |
| H40 | C13 | C12 | H39 | 169.0° | 64.7° |
| H40 | C13 | C12 | H38 | 71.4° | 175.3° |
| H41 | C13 | C12 | H39 | 49.9° | 175.3° |
| H41 | C13 | C12 | H38 | 169.5° | 55.3° |
| H43 | C20 | C21 | H44 | 0.3° | 0.1° |
| H44 | C21 | C22 | H45 | 1.9° | 0.0° |
| H45 | C22 | C23 | H46 | 1.7° | 0.0° |
| H46 | C23 | C24 | H47 | 0.1° | 0.0° |
| H48 | C26 | C27 | H49 | 2.0° | 0.1° |
| H49 | C27 | C28 | H50 | 2.3° | 0.1° |
| H50 | C28 | C29 | H51 | 1.1° | 0.1° |
| H31 | C1 | C2 | H32 | 0.2° | 0.2° |
| H31 | C1 | C4 | H34 | 2.1° | 0.2° |
| H32 | C2 | C3 | H33 | 3.0° | 0.1° |
| H51 | C29 | C30 | H52 | 0.4° | 0.1° |
