EUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.22Å | 1.22Å | |
| C18 | C15 | sing | 1.47Å | 1.50Å | |
| C18 | N19 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | F17 | sing | 1.35Å | 1.31Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | F16 | sing | 1.35Å | 1.30Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N9 | sing | 1.39Å | 1.38Å | |
| N9 | C5 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | I8 | sing | 2.10Å | 2.19Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.34Å | |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| N19 | C23 | sing | 1.47Å | 1.45Å | |
| N19 | C21 | sing | 1.47Å | 1.46Å | |
| C23 | C22 | sing | 1.54Å | 1.59Å | |
| C22 | C21 | sing | 1.54Å | 1.57Å | |
| C22 | O24 | sing | 1.43Å | 1.43Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C30 | sing | 1.53Å | 1.56Å | |
| C25 | N26 | sing | 1.47Å | 1.47Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C28 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | sing | 1.53Å | 1.55Å | |
| C27 | N26 | sing | 1.47Å | 1.48Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| N26 | H26 | sing | 1.01Å | 1.00Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | C15 | 121.5° | 120.0° |
| O20 | C18 | N19 | 117.2° | 120.0° |
| C15 | C18 | N19 | 121.3° | 120.0° |
| C18 | C15 | C14 | 119.5° | 120.2° |
| C18 | C15 | C10 | 119.9° | 120.1° |
| C18 | N19 | C23 | 130.6° | 136.1° |
| C18 | N19 | C21 | 124.5° | 136.1° |
| C14 | C15 | C10 | 120.4° | 119.7° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C15 | C10 | C11 | 117.6° | 119.6° |
| C15 | C10 | N9 | 126.8° | 120.2° |
| C14 | C13 | C12 | 116.4° | 120.3° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C14 | C13 | H13 | 121.8° | 119.9° |
| C13 | C12 | F17 | 127.7° | 119.8° |
| C13 | C12 | C11 | 122.7° | 120.4° |
| C12 | C13 | H13 | 121.8° | 119.8° |
| F17 | C12 | C11 | 109.6° | 119.8° |
| C12 | C11 | F16 | 118.2° | 120.0° |
| C12 | C11 | C10 | 122.2° | 120.0° |
| F16 | C11 | C10 | 119.6° | 120.0° |
| C11 | C10 | N9 | 115.5° | 120.2° |
| C10 | N9 | C5 | 133.2° | 120.0° |
| C10 | N9 | H9 | 113.4° | 120.0° |
| N9 | C5 | C4 | 121.3° | 120.0° |
| N9 | C5 | C6 | 120.5° | 120.1° |
| C5 | N9 | H9 | 113.4° | 120.0° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C5 | C6 | F7 | 119.6° | 120.1° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| C3 | C2 | I8 | 123.5° | 119.9° |
| C3 | C2 | C1 | 119.3° | 120.2° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| I8 | C2 | C1 | 117.1° | 119.9° |
| C2 | C1 | C6 | 121.5° | 120.0° |
| C2 | C1 | H1 | 119.2° | 120.0° |
| F7 | C6 | C1 | 119.9° | 120.0° |
| C6 | C1 | H1 | 119.2° | 120.0° |
| C23 | N19 | C21 | 104.9° | 87.9° |
| N19 | C23 | C22 | 80.3° | 88.0° |
| N19 | C23 | H231 | 116.2° | 113.5° |
| N19 | C23 | H232 | 116.2° | 113.5° |
| N19 | C21 | C22 | 80.7° | 87.9° |
| N19 | C21 | H211 | 116.1° | 113.5° |
| N19 | C21 | H212 | 116.1° | 113.4° |
| C23 | C22 | C21 | 94.0° | 83.3° |
| C23 | C22 | O24 | 113.6° | 114.2° |
| C23 | C22 | C25 | 118.4° | 114.2° |
| C22 | C23 | H231 | 116.2° | 113.5° |
| C22 | C23 | H232 | 116.2° | 113.5° |
| C21 | C22 | O24 | 105.3° | 114.4° |
| C21 | C22 | C25 | 114.6° | 114.1° |
| C22 | C21 | H211 | 116.1° | 113.5° |
| C22 | C21 | H212 | 116.1° | 113.6° |
| O24 | C22 | C25 | 109.5° | 113.4° |
| C22 | O24 | H24 | 109.5° | 114.0° |
| C22 | C25 | C30 | 112.7° | 109.5° |
| C22 | C25 | N26 | 100.8° | 109.5° |
| C22 | C25 | H25 | 110.0° | 109.4° |
| C30 | C25 | N26 | 112.7° | 109.5° |
| C25 | C30 | C29 | 108.9° | 109.3° |
| C30 | C25 | H25 | 109.6° | 109.5° |
| C25 | C30 | H301 | 109.6° | 109.5° |
| C25 | C30 | H302 | 109.6° | 109.5° |
| C25 | N26 | C27 | 117.0° | 111.2° |
| N26 | C25 | H25 | 110.8° | 109.4° |
| C25 | N26 | H26 | 107.6° | 111.0° |
| C30 | C29 | C28 | 109.5° | 109.2° |
| C29 | C30 | H301 | 109.6° | 109.5° |
| C29 | C30 | H302 | 109.6° | 109.5° |
| C30 | C29 | H291 | 109.5° | 109.5° |
| C30 | C29 | H292 | 109.5° | 109.5° |
| C29 | C28 | C27 | 107.9° | 109.3° |
| C28 | C29 | H291 | 109.5° | 109.6° |
| C28 | C29 | H292 | 109.5° | 109.5° |
| C29 | C28 | H281 | 109.8° | 109.5° |
| C29 | C28 | H282 | 109.9° | 109.5° |
| C28 | C27 | N26 | 114.1° | 109.5° |
| C27 | C28 | H281 | 109.9° | 109.5° |
| C27 | C28 | H282 | 109.9° | 109.5° |
| C28 | C27 | H271 | 108.3° | 109.4° |
| C28 | C27 | H272 | 108.3° | 109.4° |
| C27 | N26 | H26 | 107.5° | 111.0° |
| N26 | C27 | H271 | 108.3° | 109.5° |
| N26 | C27 | H272 | 108.3° | 109.5° |
| H231 | C23 | H232 | 109.5° | 112.8° |
| H211 | C21 | H212 | 109.5° | 112.7° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.6° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | C15 | N19 | 179.9° | 179.7° |
| O20 | C18 | C15 | C14 | 145.7° | 173.4° |
| O20 | C18 | C15 | C10 | 30.5° | 6.4° |
| O20 | C18 | N19 | C23 | 175.8° | 5.9° |
| O20 | C18 | N19 | C21 | 1.5° | 174.5° |
| C18 | C15 | C14 | C10 | 176.2° | 179.7° |
| C18 | C15 | C14 | C13 | 178.3° | 179.9° |
| C18 | C15 | C10 | C11 | 178.2° | 179.8° |
| C18 | C15 | C10 | N9 | 5.3° | 0.0° |
| C15 | C18 | N19 | C23 | 4.3° | 174.4° |
| C15 | C18 | N19 | C21 | 178.4° | 5.2° |
| C18 | C15 | C14 | H14 | 1.7° | 0.0° |
| N19 | C18 | C15 | C14 | 34.2° | 7.0° |
| N19 | C18 | C15 | C10 | 149.5° | 173.3° |
| C18 | N19 | C23 | C21 | 177.7° | 179.7° |
| C18 | N19 | C23 | C22 | 176.4° | 153.0° |
| C18 | N19 | C21 | C22 | 176.6° | 153.0° |
| C18 | N19 | C23 | H231 | 61.9° | 38.1° |
| C18 | N19 | C23 | H232 | 69.1° | 92.3° |
| C18 | N19 | C21 | H211 | 68.8° | 92.2° |
| C18 | N19 | C21 | H212 | 62.0° | 38.2° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C10 | C11 | 2.0° | 0.5° |
| C14 | C15 | C10 | N9 | 178.5° | 179.7° |
| C15 | C14 | C13 | H13 | 179.4° | 180.0° |
| C10 | C15 | C14 | C13 | 2.1° | 0.2° |
| C15 | C10 | C11 | C12 | 0.5° | 0.5° |
| C15 | C10 | C11 | F16 | 176.0° | 179.7° |
| C15 | C10 | C11 | N9 | 176.8° | 179.8° |
| C15 | C10 | N9 | C5 | 126.9° | 73.9° |
| C10 | C15 | C14 | H14 | 177.9° | 179.7° |
| C15 | C10 | N9 | H9 | 53.1° | 106.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | F17 | 179.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.1° |
| C13 | C12 | F17 | C11 | 179.9° | 179.9° |
| C13 | C12 | C11 | F16 | 177.6° | 180.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.2° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| F17 | C12 | C11 | F16 | 2.4° | 0.1° |
| F17 | C12 | C11 | C10 | 179.0° | 179.7° |
| F17 | C12 | C13 | H13 | 1.0° | 0.1° |
| C12 | C11 | F16 | C10 | 176.7° | 179.8° |
| C12 | C11 | C10 | N9 | 177.4° | 179.7° |
| C11 | C12 | C13 | H13 | 179.1° | 180.0° |
| F16 | C11 | C10 | N9 | 0.8° | 0.1° |
| C11 | C10 | N9 | C5 | 49.6° | 105.9° |
| C11 | C10 | N9 | H9 | 130.4° | 74.1° |
| C10 | N9 | C5 | H9 | 180.0° | 180.0° |
| C10 | N9 | C5 | C4 | 3.1° | 2.0° |
| C10 | N9 | C5 | C6 | 175.4° | 178.2° |
| N9 | C5 | C4 | C6 | 178.5° | 179.7° |
| N9 | C5 | C4 | C3 | 179.6° | 180.0° |
| N9 | C5 | C6 | F7 | 1.7° | 0.1° |
| N9 | C5 | C6 | C1 | 179.2° | 179.8° |
| N9 | C5 | C4 | H4 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C5 | C6 | F7 | 179.7° | 179.8° |
| C4 | C5 | C6 | C1 | 0.7° | 0.5° |
| C4 | C5 | N9 | H9 | 176.9° | 177.9° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.2° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | F7 | C1 | 179.1° | 179.7° |
| C6 | C5 | N9 | H9 | 4.6° | 1.8° |
| C6 | C5 | C4 | H4 | 178.9° | 179.7° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | I8 | 179.3° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | C2 | I8 | C1 | 178.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| I8 | C2 | C1 | C6 | 179.0° | 179.7° |
| I8 | C2 | C3 | H3 | 0.7° | 0.1° |
| I8 | C2 | C1 | H1 | 1.0° | 0.0° |
| C2 | C1 | C6 | F7 | 179.5° | 179.8° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| F7 | C6 | C1 | H1 | 0.5° | 0.0° |
| N19 | C23 | C22 | H231 | 114.5° | 114.8° |
| N19 | C23 | C22 | H232 | 114.5° | 114.8° |
| C23 | N19 | C21 | C22 | 1.2° | 27.3° |
| N19 | C23 | C22 | O24 | 107.5° | 87.5° |
| N19 | C23 | C22 | C25 | 122.0° | 139.7° |
| N19 | C23 | H231 | H232 | 134.1° | 130.8° |
| C23 | N19 | C21 | H211 | 113.4° | 87.5° |
| C23 | N19 | C21 | H212 | 115.8° | 142.1° |
| N19 | C21 | C22 | H211 | 114.6° | 114.8° |
| N19 | C21 | C22 | H212 | 114.6° | 114.7° |
| N19 | C21 | C22 | O24 | 114.7° | 87.3° |
| N19 | C21 | C22 | C25 | 124.9° | 139.8° |
| C21 | N19 | C23 | H231 | 115.7° | 142.2° |
| C21 | N19 | C23 | H232 | 113.3° | 87.4° |
| N19 | C21 | H211 | H212 | 133.9° | 130.8° |
| C23 | C22 | C21 | O24 | 115.8° | 113.5° |
| C23 | C22 | C21 | C25 | 123.8° | 113.6° |
| C23 | C22 | O24 | C25 | 134.8° | 133.2° |
| C23 | C22 | C25 | C30 | 35.7° | 60.0° |
| C23 | C22 | C25 | N26 | 84.7° | 180.0° |
| C22 | C23 | H231 | H232 | 134.0° | 130.8° |
| C23 | C22 | C21 | H211 | 113.5° | 88.5° |
| C23 | C22 | C21 | H212 | 115.7° | 141.0° |
| C23 | C22 | O24 | H24 | 180.0° | 50.3° |
| C23 | C22 | C25 | H25 | 158.3° | 60.0° |
| C21 | C22 | O24 | C25 | 123.7° | 133.2° |
| C21 | C22 | C25 | C30 | 73.9° | 153.4° |
| C21 | C22 | C25 | N26 | 165.7° | 86.5° |
| C21 | C22 | C23 | H231 | 115.6° | 141.0° |
| C21 | C22 | C23 | H232 | 113.4° | 88.5° |
| C22 | C21 | H211 | H212 | 133.9° | 130.9° |
| C21 | C22 | O24 | H24 | 78.5° | 43.3° |
| C21 | C22 | C25 | H25 | 48.7° | 33.4° |
| O24 | C22 | C25 | C30 | 168.0° | 73.2° |
| O24 | C22 | C25 | N26 | 47.7° | 46.9° |
| O24 | C22 | C23 | H231 | 7.0° | 27.3° |
| O24 | C22 | C23 | H232 | 138.0° | 157.7° |
| O24 | C22 | C21 | H211 | 130.7° | 157.9° |
| O24 | C22 | C21 | H212 | 0.1° | 27.4° |
| O24 | C22 | C25 | H25 | 69.3° | 166.8° |
| C22 | C25 | C30 | N26 | 113.2° | 120.1° |
| C22 | C25 | C30 | H25 | 122.8° | 120.0° |
| C22 | C25 | N26 | H25 | 116.4° | 120.0° |
| C22 | C25 | C30 | C29 | 166.0° | 179.2° |
| C22 | C25 | N26 | C27 | 165.7° | 178.2° |
| C25 | C22 | C23 | H231 | 123.5° | 105.5° |
| C25 | C22 | C23 | H232 | 7.4° | 24.9° |
| C25 | C22 | C21 | H211 | 10.3° | 25.0° |
| C25 | C22 | C21 | H212 | 120.5° | 105.5° |
| C25 | C22 | O24 | H24 | 45.2° | 176.5° |
| C22 | C25 | C30 | H301 | 46.1° | 59.3° |
| C22 | C25 | C30 | H302 | 74.1° | 60.8° |
| C22 | C25 | N26 | H26 | 73.3° | 54.1° |
| C30 | C25 | N26 | H25 | 123.3° | 120.0° |
| C25 | C30 | C29 | H301 | 119.9° | 119.9° |
| C25 | C30 | C29 | H302 | 119.9° | 120.0° |
| C25 | C30 | C29 | C28 | 62.0° | 57.6° |
| C30 | C25 | N26 | C27 | 45.3° | 61.7° |
| C25 | C30 | H301 | H302 | 120.2° | 120.1° |
| C30 | C25 | N26 | H26 | 166.4° | 174.2° |
| C25 | C30 | C29 | H291 | 178.0° | 177.6° |
| C25 | C30 | C29 | H292 | 58.0° | 62.3° |
| N26 | C25 | C30 | C29 | 52.8° | 59.1° |
| C25 | N26 | C27 | C28 | 45.7° | 61.7° |
| C25 | N26 | C27 | H26 | 121.1° | 124.1° |
| N26 | C25 | C30 | H301 | 67.2° | 60.8° |
| N26 | C25 | C30 | H302 | 172.7° | 179.1° |
| C25 | N26 | C27 | H271 | 166.4° | 178.3° |
| C25 | N26 | C27 | H272 | 75.0° | 58.3° |
| C30 | C29 | C28 | H291 | 120.0° | 119.9° |
| C30 | C29 | C28 | H292 | 120.0° | 119.9° |
| C30 | C29 | C28 | C27 | 61.1° | 57.6° |
| C29 | C30 | C25 | H25 | 71.2° | 60.9° |
| C29 | C30 | H301 | H302 | 120.2° | 120.1° |
| C30 | C29 | H291 | H292 | 120.0° | 120.1° |
| C30 | C29 | C28 | H281 | 58.7° | 62.3° |
| C30 | C29 | C28 | H282 | 179.1° | 177.6° |
| C29 | C28 | C27 | H281 | 119.8° | 119.9° |
| C29 | C28 | C27 | H282 | 119.8° | 120.0° |
| C29 | C28 | C27 | N26 | 52.0° | 59.2° |
| C28 | C29 | C30 | H301 | 58.0° | 62.3° |
| C28 | C29 | C30 | H302 | 178.1° | 177.6° |
| C28 | C29 | H291 | H292 | 120.0° | 120.2° |
| C29 | C28 | H281 | H282 | 120.7° | 120.0° |
| C29 | C28 | C27 | H271 | 172.7° | 179.2° |
| C29 | C28 | C27 | H272 | 68.7° | 60.9° |
| C28 | C27 | N26 | H271 | 120.7° | 120.0° |
| C28 | C27 | N26 | H272 | 120.7° | 120.0° |
| C28 | C27 | N26 | H26 | 166.8° | 174.1° |
| C27 | C28 | C29 | H291 | 178.9° | 177.5° |
| C27 | C28 | C29 | H292 | 58.9° | 62.2° |
| C27 | C28 | H281 | H282 | 120.7° | 120.1° |
| C28 | C27 | H271 | H272 | 117.9° | 119.9° |
| C27 | N26 | C25 | H25 | 77.9° | 58.3° |
| N26 | C27 | C28 | H281 | 67.7° | 60.8° |
| N26 | C27 | C28 | H282 | 171.8° | 179.1° |
| N26 | C27 | H271 | H272 | 117.9° | 120.0° |
| H14 | C14 | C13 | H13 | 0.6° | 0.1° |
| H4 | C4 | C3 | H3 | 1.2° | 0.1° |
| H25 | C25 | C30 | H301 | 168.9° | 179.2° |
| H25 | C25 | C30 | H302 | 48.7° | 59.1° |
| H25 | C25 | N26 | H26 | 43.1° | 65.8° |
| H301 | C30 | C29 | H291 | 62.0° | 57.6° |
| H301 | C30 | C29 | H292 | 178.0° | 177.8° |
| H302 | C30 | C29 | H291 | 58.1° | 62.5° |
| H302 | C30 | C29 | H292 | 61.9° | 57.7° |
| H26 | N26 | C27 | H271 | 72.5° | 54.1° |
| H26 | N26 | C27 | H272 | 46.1° | 65.9° |
| H291 | C29 | C28 | H281 | 61.4° | 57.6° |
| H291 | C29 | C28 | H282 | 59.1° | 62.5° |
| H292 | C29 | C28 | H281 | 178.7° | 177.8° |
| H292 | C29 | C28 | H282 | 60.9° | 57.8° |
| H281 | C28 | C27 | H271 | 53.0° | 59.2° |
| H281 | C28 | C27 | H272 | 171.6° | 179.2° |
| H282 | C28 | C27 | H271 | 67.5° | 60.9° |
| H282 | C28 | C27 | H272 | 51.1° | 59.1° |
