IEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.45Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.33Å | 1.39Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.43Å | |
| C9 | O12 | sing | 1.35Å | 1.37Å | |
| N11 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.44Å | |
| O15 | C16 | sing | 1.43Å | 1.42Å | |
| N11 | C17 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| O12 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | N20 | sing | 1.35Å | 1.42Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.42Å | Aromatic |
| C19 | N23 | doub | 1.30Å | 1.37Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.44Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| N20 | C30 | sing | 1.46Å | 1.43Å | |
| C2 | CL31 | sing | 1.74Å | 1.70Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C18 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C1 | H32 | sing | 1.08Å | 1.08Å | |
| C3 | H33 | sing | 1.08Å | 1.08Å | |
| C4 | H34 | sing | 1.08Å | 1.08Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.08Å | 1.08Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.3° | 120.8° |
| C2 | C1 | C4 | 120.2° | 121.0° |
| C1 | C2 | CL31 | 120.5° | 119.6° |
| C2 | C1 | H32 | 119.9° | 119.5° |
| C2 | C3 | C6 | 121.7° | 119.5° |
| C3 | C2 | CL31 | 119.2° | 119.6° |
| C2 | C3 | H33 | 119.2° | 120.3° |
| C1 | C4 | C5 | 121.2° | 119.6° |
| C4 | C1 | H32 | 119.9° | 119.5° |
| C1 | C4 | H34 | 119.4° | 120.2° |
| C4 | C5 | C6 | 116.6° | 119.3° |
| C4 | C5 | N10 | 120.2° | 121.9° |
| C5 | C4 | H34 | 119.4° | 120.2° |
| C3 | C6 | C5 | 120.0° | 119.7° |
| C3 | C6 | C7 | 123.0° | 122.0° |
| C6 | C3 | H33 | 119.2° | 120.2° |
| C5 | C6 | C7 | 117.1° | 118.3° |
| C6 | C5 | N10 | 123.2° | 118.7° |
| C6 | C7 | N8 | 119.9° | 118.3° |
| C6 | C7 | N11 | 118.6° | 120.8° |
| C7 | N8 | C9 | 116.8° | 121.5° |
| N8 | C7 | N11 | 121.4° | 120.9° |
| N8 | C9 | N10 | 129.7° | 122.8° |
| N8 | C9 | O12 | 110.4° | 118.6° |
| C5 | N10 | C9 | 113.2° | 120.4° |
| N10 | C9 | O12 | 119.8° | 118.6° |
| C7 | N11 | C13 | 112.5° | 111.0° |
| C7 | N11 | C17 | 110.2° | 111.0° |
| C9 | O12 | C18 | 111.4° | 117.0° |
| N11 | C13 | C14 | 115.5° | 109.2° |
| C13 | N11 | C17 | 116.1° | 110.8° |
| N11 | C13 | H35 | 107.9° | 109.5° |
| N11 | C13 | H36 | 107.9° | 109.5° |
| C13 | C14 | O15 | 115.9° | 109.3° |
| C14 | C13 | H35 | 108.0° | 109.6° |
| C14 | C13 | H36 | 108.0° | 109.5° |
| C13 | C14 | H37 | 107.8° | 109.5° |
| C13 | C14 | H38 | 107.8° | 109.5° |
| C14 | O15 | C16 | 109.9° | 113.7° |
| O15 | C14 | H37 | 107.8° | 109.5° |
| O15 | C14 | H38 | 107.9° | 109.5° |
| O15 | C16 | C17 | 107.8° | 109.2° |
| O15 | C16 | H39 | 109.9° | 109.4° |
| O15 | C16 | H40 | 109.9° | 109.5° |
| N11 | C17 | C16 | 115.2° | 109.2° |
| N11 | C17 | H42 | 108.0° | 109.5° |
| N11 | C17 | H41 | 108.0° | 109.6° |
| C17 | C16 | H39 | 109.9° | 109.5° |
| C17 | C16 | H40 | 109.9° | 109.6° |
| C16 | C17 | H42 | 108.0° | 109.5° |
| C16 | C17 | H41 | 108.0° | 109.5° |
| O12 | C18 | C19 | 109.9° | 109.5° |
| O12 | C18 | H43 | 109.3° | 109.5° |
| O12 | C18 | H44 | 109.4° | 109.4° |
| C18 | C19 | N20 | 126.2° | 125.4° |
| C18 | C19 | N23 | 121.6° | 125.5° |
| C19 | C18 | H43 | 109.4° | 109.5° |
| C19 | C18 | H44 | 109.4° | 109.4° |
| C19 | N20 | C21 | 105.2° | 107.4° |
| N20 | C19 | N23 | 112.2° | 109.0° |
| C19 | N20 | C30 | 129.1° | 126.3° |
| N20 | C21 | C22 | 107.1° | 106.7° |
| C21 | N20 | C30 | 125.7° | 126.3° |
| N20 | C21 | H1 | 126.4° | 126.7° |
| C21 | C22 | N23 | 110.1° | 107.7° |
| C21 | C22 | C24 | 128.1° | 126.2° |
| C22 | C21 | H1 | 126.4° | 126.6° |
| C19 | N23 | C22 | 105.2° | 109.2° |
| N23 | C22 | C24 | 121.7° | 126.1° |
| C22 | C24 | C25 | 119.0° | 120.2° |
| C22 | C24 | C29 | 121.2° | 120.1° |
| C24 | C25 | C26 | 121.7° | 119.9° |
| C25 | C24 | C29 | 119.8° | 119.7° |
| C24 | C25 | H46 | 119.2° | 120.0° |
| C25 | C26 | C27 | 119.2° | 120.1° |
| C26 | C25 | H46 | 119.2° | 120.1° |
| C25 | C26 | H47 | 120.4° | 119.9° |
| C26 | C27 | C28 | 119.4° | 120.3° |
| C27 | C26 | H47 | 120.4° | 120.0° |
| C26 | C27 | H48 | 120.3° | 119.9° |
| C27 | C28 | C29 | 121.5° | 120.1° |
| C28 | C27 | H48 | 120.3° | 119.8° |
| C27 | C28 | H49 | 119.2° | 120.0° |
| C24 | C29 | C28 | 118.3° | 119.9° |
| C24 | C29 | H50 | 120.8° | 120.0° |
| C29 | C28 | H49 | 119.2° | 120.0° |
| C28 | C29 | H50 | 120.8° | 120.1° |
| N20 | C30 | H51 | 109.5° | 109.5° |
| N20 | C30 | H52 | 109.5° | 109.5° |
| N20 | C30 | H53 | 109.5° | 109.4° |
| H35 | C13 | H36 | 109.5° | 109.5° |
| H39 | C16 | H40 | 109.5° | 109.6° |
| H42 | C17 | H41 | 109.4° | 109.5° |
| H43 | C18 | H44 | 109.5° | 109.5° |
| H37 | C14 | H38 | 109.5° | 109.5° |
| H51 | C30 | H52 | 109.5° | 109.5° |
| H51 | C30 | H53 | 109.5° | 109.4° |
| H52 | C30 | H53 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | CL31 | 179.8° | 179.9° |
| C2 | C1 | C4 | H32 | 180.0° | 179.8° |
| C2 | C1 | C4 | C5 | 0.4° | 0.1° |
| C1 | C2 | C3 | C6 | 1.9° | 0.1° |
| C1 | C2 | C3 | H33 | 178.1° | 180.0° |
| C2 | C1 | C4 | H34 | 179.6° | 180.0° |
| C3 | C2 | C1 | C4 | 1.3° | 0.1° |
| C2 | C3 | C6 | H33 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.8° | 0.0° |
| C2 | C3 | C6 | C7 | 178.8° | 179.9° |
| C3 | C2 | C1 | H32 | 178.7° | 179.8° |
| C1 | C4 | C5 | H34 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 1.4° | 0.0° |
| C1 | C4 | C5 | N10 | 179.4° | 180.0° |
| C4 | C1 | C2 | CL31 | 178.9° | 180.0° |
| C4 | C5 | C6 | C3 | 0.9° | 0.0° |
| C4 | C5 | C6 | N10 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | N10 | C9 | 179.1° | 180.0° |
| C5 | C4 | C1 | H32 | 179.6° | 179.8° |
| C3 | C6 | C5 | C7 | 179.6° | 180.0° |
| C3 | C6 | C7 | N8 | 178.2° | 180.0° |
| C3 | C6 | C5 | N10 | 180.0° | 180.0° |
| C3 | C6 | C7 | N11 | 1.2° | 0.0° |
| C6 | C3 | C2 | CL31 | 178.3° | 180.0° |
| C5 | C6 | C7 | N8 | 1.4° | 0.1° |
| C6 | C5 | N10 | C9 | 1.7° | 0.0° |
| C5 | C6 | C7 | N11 | 179.2° | 180.0° |
| C5 | C6 | C3 | H33 | 179.3° | 179.9° |
| C6 | C5 | C4 | H34 | 178.6° | 179.9° |
| C6 | C7 | N8 | N11 | 179.4° | 180.0° |
| C6 | C7 | N8 | C9 | 1.6° | 0.0° |
| C7 | C6 | C5 | N10 | 0.4° | 0.0° |
| C6 | C7 | N11 | C13 | 171.9° | 118.2° |
| C6 | C7 | N11 | C17 | 56.9° | 118.2° |
| C7 | C6 | C3 | H33 | 1.1° | 0.0° |
| C7 | N8 | C9 | N10 | 0.0° | 0.0° |
| C7 | N8 | C9 | O12 | 179.9° | 179.9° |
| N8 | C7 | N11 | C13 | 7.5° | 61.8° |
| N8 | C7 | N11 | C17 | 123.8° | 61.8° |
| N8 | C9 | N10 | C5 | 1.6° | 0.0° |
| N8 | C9 | N10 | O12 | 179.9° | 179.9° |
| C9 | N8 | C7 | N11 | 179.0° | 180.0° |
| N8 | C9 | O12 | C18 | 167.6° | 180.0° |
| C5 | N10 | C9 | O12 | 178.5° | 180.0° |
| N10 | C5 | C4 | H34 | 0.6° | 0.1° |
| N10 | C9 | O12 | C18 | 12.5° | 0.1° |
| C7 | N11 | C13 | C17 | 128.3° | 123.7° |
| C7 | N11 | C13 | C14 | 148.9° | 177.7° |
| C7 | N11 | C17 | C16 | 162.8° | 177.6° |
| C7 | N11 | C13 | H35 | 90.2° | 57.7° |
| C7 | N11 | C13 | H36 | 28.0° | 62.4° |
| C7 | N11 | C17 | H42 | 42.0° | 57.7° |
| C7 | N11 | C17 | H41 | 76.3° | 62.4° |
| C9 | O12 | C18 | C19 | 179.2° | 180.0° |
| C9 | O12 | C18 | H43 | 59.2° | 60.0° |
| C9 | O12 | C18 | H44 | 60.7° | 60.0° |
| N11 | C13 | C14 | H35 | 120.9° | 119.9° |
| N11 | C13 | C14 | H36 | 120.9° | 119.9° |
| N11 | C13 | C14 | O15 | 31.7° | 56.9° |
| C13 | N11 | C17 | C16 | 33.4° | 58.7° |
| N11 | C13 | H35 | H36 | 117.2° | 120.1° |
| C13 | N11 | C17 | H42 | 87.4° | 178.5° |
| C13 | N11 | C17 | H41 | 154.3° | 61.3° |
| N11 | C13 | C14 | H37 | 89.3° | 63.1° |
| N11 | C13 | C14 | H38 | 152.6° | 176.8° |
| C13 | C14 | O15 | H37 | 120.9° | 120.0° |
| C13 | C14 | O15 | H38 | 120.9° | 119.9° |
| C13 | C14 | O15 | C16 | 55.8° | 58.7° |
| C14 | C13 | N11 | C17 | 20.6° | 58.6° |
| C14 | C13 | H35 | H36 | 117.3° | 120.1° |
| C13 | C14 | H37 | H38 | 117.1° | 120.0° |
| C14 | O15 | C16 | C17 | 65.9° | 58.7° |
| O15 | C14 | C13 | H35 | 152.5° | 176.8° |
| O15 | C14 | C13 | H36 | 89.2° | 63.1° |
| C14 | O15 | C16 | H39 | 53.9° | 178.6° |
| C14 | O15 | C16 | H40 | 174.4° | 61.3° |
| O15 | C14 | H37 | H38 | 117.1° | 120.1° |
| O15 | C16 | C17 | N11 | 56.2° | 56.9° |
| O15 | C16 | C17 | H39 | 119.7° | 119.8° |
| O15 | C16 | C17 | H40 | 119.7° | 120.0° |
| O15 | C16 | H39 | H40 | 120.8° | 120.1° |
| O15 | C16 | C17 | H42 | 64.7° | 176.8° |
| O15 | C16 | C17 | H41 | 177.1° | 63.1° |
| C16 | O15 | C14 | H37 | 65.1° | 61.2° |
| C16 | O15 | C14 | H38 | 176.7° | 178.6° |
| N11 | C17 | C16 | H42 | 120.9° | 119.9° |
| N11 | C17 | C16 | H41 | 120.9° | 120.0° |
| C17 | N11 | C13 | H35 | 141.5° | 178.6° |
| C17 | N11 | C13 | H36 | 100.3° | 61.3° |
| N11 | C17 | C16 | H39 | 63.6° | 176.7° |
| N11 | C17 | C16 | H40 | 175.9° | 63.1° |
| N11 | C17 | H42 | H41 | 117.4° | 120.2° |
| C17 | C16 | H39 | H40 | 120.8° | 120.2° |
| C16 | C17 | H42 | H41 | 117.4° | 120.0° |
| O12 | C18 | C19 | H43 | 120.1° | 120.1° |
| O12 | C18 | C19 | H44 | 120.1° | 119.9° |
| O12 | C18 | C19 | N20 | 62.3° | 90.0° |
| O12 | C18 | C19 | N23 | 118.1° | 90.3° |
| O12 | C18 | H43 | H44 | 119.8° | 120.0° |
| C18 | C19 | N20 | N23 | 179.7° | 179.7° |
| C18 | C19 | N20 | C21 | 179.6° | 180.0° |
| C18 | C19 | N23 | C22 | 178.8° | 180.0° |
| C18 | C19 | N20 | C30 | 2.0° | 0.1° |
| C19 | C18 | H43 | H44 | 119.8° | 120.0° |
| C19 | N20 | C21 | C30 | 178.5° | 180.0° |
| C19 | N20 | C21 | C22 | 1.6° | 0.2° |
| N20 | C19 | N23 | C22 | 1.5° | 0.3° |
| N20 | C19 | C18 | H43 | 57.8° | 30.0° |
| N20 | C19 | C18 | H44 | 177.7° | 150.0° |
| C19 | N20 | C21 | H1 | 178.3° | 179.8° |
| C19 | N20 | C30 | H51 | 180.0° | 90.0° |
| C19 | N20 | C30 | H52 | 60.0° | 150.0° |
| C19 | N20 | C30 | H53 | 60.0° | 30.0° |
| N20 | C21 | C22 | H1 | 180.0° | 179.9° |
| C21 | N20 | C19 | N23 | 0.1° | 0.3° |
| N20 | C21 | C22 | N23 | 2.7° | 0.0° |
| N20 | C21 | C22 | C24 | 176.7° | 179.9° |
| C21 | N20 | C30 | H51 | 1.8° | 90.1° |
| C21 | N20 | C30 | H52 | 118.2° | 30.0° |
| C21 | N20 | C30 | H53 | 121.9° | 150.0° |
| C21 | C22 | N23 | C19 | 2.6° | 0.2° |
| C21 | C22 | N23 | C24 | 179.4° | 179.9° |
| C21 | C22 | C24 | C25 | 179.1° | 180.0° |
| C21 | C22 | C24 | C29 | 2.5° | 0.3° |
| C22 | C21 | N20 | C30 | 176.9° | 179.9° |
| C19 | N23 | C22 | C24 | 176.8° | 179.9° |
| N23 | C19 | N20 | C30 | 178.4° | 179.8° |
| N23 | C19 | C18 | H43 | 121.8° | 149.6° |
| N23 | C19 | C18 | H44 | 2.0° | 29.6° |
| N23 | C22 | C24 | C25 | 0.2° | 0.1° |
| N23 | C22 | C24 | C29 | 178.2° | 179.8° |
| N23 | C22 | C21 | H1 | 177.3° | 180.0° |
| C22 | C24 | C25 | C29 | 178.4° | 179.7° |
| C22 | C24 | C25 | C26 | 179.9° | 180.0° |
| C22 | C24 | C29 | C28 | 179.3° | 179.8° |
| C24 | C22 | C21 | H1 | 3.3° | 0.1° |
| C22 | C24 | C25 | H46 | 0.1° | 0.1° |
| C22 | C24 | C29 | H50 | 0.7° | 0.0° |
| C24 | C25 | C26 | H46 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.6° | 0.0° |
| C25 | C24 | C29 | C28 | 0.9° | 0.6° |
| C24 | C25 | C26 | H47 | 179.4° | 180.0° |
| C25 | C24 | C29 | H50 | 179.1° | 179.7° |
| C25 | C26 | C27 | H47 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C26 | C25 | C24 | C29 | 1.4° | 0.3° |
| C25 | C26 | C27 | H48 | 179.4° | 179.9° |
| C26 | C27 | C28 | H48 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.1° | 0.3° |
| C27 | C26 | C25 | H46 | 179.4° | 180.0° |
| C26 | C27 | C28 | H49 | 178.9° | 180.0° |
| C27 | C28 | C29 | C24 | 0.3° | 0.6° |
| C27 | C28 | C29 | H49 | 180.0° | 179.7° |
| C28 | C27 | C26 | H47 | 179.3° | 180.0° |
| C27 | C28 | C29 | H50 | 179.6° | 179.7° |
| C24 | C29 | C28 | H50 | 180.0° | 179.7° |
| C29 | C24 | C25 | H46 | 178.6° | 179.8° |
| C24 | C29 | C28 | H49 | 179.7° | 179.8° |
| C29 | C28 | C27 | H48 | 178.9° | 179.8° |
| C30 | N20 | C21 | H1 | 3.1° | 0.2° |
| N20 | C30 | H51 | H52 | 120.0° | 120.0° |
| N20 | C30 | H51 | H53 | 120.0° | 119.9° |
| N20 | C30 | H52 | H53 | 120.0° | 120.0° |
| CL31 | C2 | C1 | H32 | 1.1° | 0.2° |
| CL31 | C2 | C3 | H33 | 1.7° | 0.1° |
| H35 | C13 | C14 | H37 | 31.6° | 56.8° |
| H35 | C13 | C14 | H38 | 86.5° | 63.2° |
| H36 | C13 | C14 | H37 | 149.8° | 176.9° |
| H36 | C13 | C14 | H38 | 31.7° | 56.9° |
| H39 | C16 | C17 | H42 | 175.6° | 63.4° |
| H39 | C16 | C17 | H41 | 57.3° | 56.7° |
| H40 | C16 | C17 | H42 | 55.1° | 56.8° |
| H40 | C16 | C17 | H41 | 63.2° | 176.9° |
| H46 | C25 | C26 | H47 | 0.6° | 0.0° |
| H47 | C26 | C27 | H48 | 0.6° | 0.1° |
| H48 | C27 | C28 | H49 | 1.1° | 0.1° |
| H49 | C28 | C29 | H50 | 0.3° | 0.0° |
| H32 | C1 | C4 | H34 | 0.4° | 0.1° |
| H51 | C30 | H52 | H53 | 120.0° | 120.0° |
