EWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.51Å | |
| C5 | N14 | sing | 1.47Å | 1.46Å | |
| O7 | C6 | sing | 1.43Å | 1.44Å | |
| O7 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N14 | C13 | sing | 1.41Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.39Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | F28 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.24Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.49Å | |
| C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N23 | sing | 1.40Å | 1.42Å | |
| C21 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N23 | C24 | sing | 1.35Å | 1.36Å | |
| C20 | O27 | sing | 1.36Å | 1.39Å | |
| C24 | O25 | doub | 1.21Å | 1.21Å | |
| C24 | C26 | sing | 1.51Å | 1.50Å | |
| O27 | C26 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 106.0° | 109.5° |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.6° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C4 | C2 | C1 | 112.7° | 109.5° |
| C2 | C4 | C5 | 113.6° | 109.5° |
| C4 | C2 | H4 | 109.4° | 109.5° |
| C2 | C4 | H14 | 108.4° | 109.5° |
| C2 | C4 | H15 | 108.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C4 | C5 | C6 | 111.4° | 109.8° |
| C4 | C5 | N14 | 113.6° | 109.8° |
| C5 | C4 | H14 | 108.4° | 109.5° |
| C5 | C4 | H15 | 108.4° | 109.5° |
| C4 | C5 | H16 | 108.6° | 109.8° |
| C6 | C5 | N14 | 105.0° | 107.6° |
| C5 | C6 | O7 | 112.3° | 108.8° |
| C6 | C5 | H16 | 108.7° | 109.8° |
| C5 | C6 | H17 | 108.7° | 109.6° |
| C5 | C6 | H18 | 108.8° | 109.6° |
| C5 | N14 | C13 | 115.8° | 117.8° |
| C5 | N14 | C15 | 116.9° | 121.1° |
| N14 | C5 | H16 | 109.4° | 110.0° |
| C6 | O7 | C8 | 116.9° | 117.8° |
| O7 | C6 | H17 | 108.7° | 109.6° |
| O7 | C6 | H18 | 108.8° | 109.6° |
| O7 | C8 | C9 | 116.3° | 119.7° |
| O7 | C8 | C13 | 122.1° | 120.7° |
| C9 | C8 | C13 | 121.6° | 119.6° |
| C8 | C9 | C10 | 116.2° | 120.0° |
| C8 | C9 | H8 | 121.9° | 120.0° |
| C8 | C13 | N14 | 118.1° | 119.7° |
| C8 | C13 | C12 | 120.9° | 120.2° |
| C9 | C10 | F28 | 118.4° | 119.9° |
| C9 | C10 | C11 | 123.4° | 120.3° |
| C10 | C9 | H8 | 121.9° | 120.0° |
| C13 | N14 | C15 | 126.9° | 121.1° |
| N14 | C13 | C12 | 121.0° | 120.1° |
| N14 | C15 | O16 | 121.0° | 120.0° |
| N14 | C15 | C17 | 121.3° | 120.0° |
| C13 | C12 | C11 | 118.6° | 119.9° |
| C13 | C12 | H10 | 120.7° | 120.0° |
| F28 | C10 | C11 | 118.2° | 119.9° |
| C10 | C11 | C12 | 119.3° | 120.1° |
| C10 | C11 | H9 | 120.4° | 120.0° |
| O16 | C15 | C17 | 117.5° | 120.0° |
| C12 | C11 | H9 | 120.4° | 120.0° |
| C11 | C12 | H10 | 120.7° | 120.1° |
| C15 | C17 | C22 | 117.7° | 120.1° |
| C15 | C17 | C18 | 121.3° | 120.1° |
| C22 | C17 | C18 | 120.9° | 119.9° |
| C17 | C22 | C21 | 118.3° | 119.7° |
| C17 | C22 | H12 | 120.9° | 120.2° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C17 | C18 | H19 | 119.9° | 120.0° |
| C22 | C21 | N23 | 118.7° | 120.6° |
| C22 | C21 | C20 | 121.4° | 120.1° |
| C21 | C22 | H12 | 120.9° | 120.1° |
| C18 | C19 | C20 | 118.6° | 120.1° |
| C18 | C19 | H11 | 120.7° | 120.0° |
| C19 | C18 | H19 | 119.9° | 119.9° |
| N23 | C21 | C20 | 120.0° | 119.3° |
| C21 | N23 | C24 | 121.8° | 118.9° |
| C21 | N23 | H13 | 119.1° | 120.6° |
| C21 | C20 | C19 | 120.6° | 120.1° |
| C21 | C20 | O27 | 119.4° | 119.4° |
| C19 | C20 | O27 | 119.7° | 120.5° |
| C20 | C19 | H11 | 120.7° | 119.9° |
| N23 | C24 | O25 | 122.5° | 120.2° |
| N23 | C24 | C26 | 115.0° | 119.7° |
| C24 | N23 | H13 | 119.1° | 120.5° |
| C20 | O27 | C26 | 114.8° | 116.7° |
| O25 | C24 | C26 | 122.5° | 120.1° |
| C24 | C26 | O27 | 114.5° | 109.7° |
| C24 | C26 | H20 | 108.2° | 109.4° |
| C24 | C26 | H21 | 108.2° | 109.4° |
| O27 | C26 | H20 | 108.2° | 109.5° |
| O27 | C26 | H21 | 108.2° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.4° |
| H17 | C6 | H18 | 109.5° | 109.6° |
| H20 | C26 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 119.8° | 120.0° |
| C3 | C2 | C4 | H4 | 118.1° | 120.0° |
| C3 | C2 | C1 | H4 | 120.2° | 120.0° |
| C3 | C2 | C4 | C5 | 163.8° | 69.1° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | C2 | C4 | H14 | 43.2° | 50.9° |
| C3 | C2 | C4 | H15 | 75.6° | 170.9° |
| C4 | C2 | C1 | H4 | 122.1° | 120.0° |
| C2 | C4 | C5 | H14 | 120.6° | 120.0° |
| C2 | C4 | C5 | H15 | 120.6° | 120.0° |
| C2 | C4 | C5 | C6 | 160.8° | 173.0° |
| C2 | C4 | C5 | N14 | 80.8° | 68.8° |
| C4 | C2 | C1 | H1 | 62.3° | 60.0° |
| C4 | C2 | C1 | H2 | 57.7° | 180.0° |
| C4 | C2 | C1 | H3 | 177.7° | 60.0° |
| C4 | C2 | C3 | H5 | 180.0° | 55.7° |
| C4 | C2 | C3 | H6 | 60.0° | 64.3° |
| C4 | C2 | C3 | H7 | 60.0° | 175.6° |
| C2 | C4 | H14 | H15 | 118.1° | 120.0° |
| C2 | C4 | C5 | H16 | 41.1° | 52.2° |
| C1 | C2 | C4 | C5 | 76.4° | 170.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 58.1° | 64.3° |
| C1 | C2 | C3 | H6 | 61.9° | 175.7° |
| C1 | C2 | C3 | H7 | 178.1° | 55.6° |
| C1 | C2 | C4 | H14 | 163.0° | 69.1° |
| C1 | C2 | C4 | H15 | 44.2° | 50.9° |
| C4 | C5 | C6 | N14 | 123.4° | 119.5° |
| C4 | C5 | C6 | H16 | 119.6° | 120.9° |
| C4 | C5 | N14 | H16 | 121.5° | 121.0° |
| C4 | C5 | C6 | O7 | 64.1° | 61.4° |
| C4 | C5 | N14 | C13 | 67.7° | 77.5° |
| C4 | C5 | N14 | C15 | 118.8° | 102.4° |
| C5 | C4 | C2 | H4 | 45.7° | 50.9° |
| C5 | C4 | H14 | H15 | 118.1° | 120.0° |
| C4 | C5 | C6 | H17 | 175.5° | 178.8° |
| C4 | C5 | C6 | H18 | 56.3° | 58.5° |
| C6 | C5 | N14 | H16 | 116.6° | 119.5° |
| C5 | C6 | O7 | H17 | 120.4° | 119.8° |
| C5 | C6 | O7 | H18 | 120.5° | 119.9° |
| C5 | C6 | O7 | C8 | 38.5° | 49.6° |
| C6 | C5 | N14 | C13 | 54.2° | 42.0° |
| C6 | C5 | N14 | C15 | 119.2° | 138.1° |
| C6 | C5 | C4 | H14 | 40.2° | 53.0° |
| C6 | C5 | C4 | H15 | 78.6° | 67.0° |
| C5 | C6 | H17 | H18 | 118.7° | 120.3° |
| N14 | C5 | C6 | O7 | 59.2° | 58.2° |
| C5 | N14 | C13 | C8 | 27.9° | 14.0° |
| C5 | N14 | C13 | C15 | 172.7° | 179.9° |
| C5 | N14 | C13 | C12 | 151.3° | 166.3° |
| C5 | N14 | C15 | O16 | 16.8° | 175.9° |
| C5 | N14 | C15 | C17 | 158.7° | 4.0° |
| N14 | C5 | C4 | H14 | 158.6° | 171.1° |
| N14 | C5 | C4 | H15 | 39.8° | 51.2° |
| N14 | C5 | C6 | H17 | 61.2° | 61.7° |
| N14 | C5 | C6 | H18 | 179.7° | 178.0° |
| C6 | O7 | C8 | C9 | 173.4° | 159.7° |
| C6 | O7 | C8 | C13 | 8.7° | 20.5° |
| O7 | C6 | C5 | H16 | 176.2° | 177.8° |
| O7 | C6 | H17 | H18 | 118.7° | 120.4° |
| O7 | C8 | C9 | C13 | 177.9° | 179.7° |
| O7 | C8 | C9 | C10 | 177.3° | 179.6° |
| O7 | C8 | C13 | N14 | 2.5° | 0.7° |
| O7 | C8 | C13 | C12 | 176.8° | 179.5° |
| O7 | C8 | C9 | H8 | 2.7° | 0.3° |
| C8 | O7 | C6 | H17 | 81.9° | 70.3° |
| C8 | O7 | C6 | H18 | 159.0° | 169.4° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C13 | N14 | 179.7° | 179.6° |
| C9 | C8 | C13 | C12 | 1.0° | 0.2° |
| C8 | C9 | C10 | F28 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.1° |
| C13 | C8 | C9 | C10 | 0.6° | 0.2° |
| C8 | C13 | N14 | C12 | 179.2° | 179.8° |
| C8 | C13 | N14 | C15 | 144.8° | 166.1° |
| C8 | C13 | C12 | C11 | 0.7° | 0.1° |
| C13 | C8 | C9 | H8 | 179.4° | 179.9° |
| C8 | C13 | C12 | H10 | 179.3° | 179.9° |
| C9 | C10 | F28 | C11 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H9 | 179.7° | 180.0° |
| C13 | N14 | C15 | O16 | 170.6° | 4.2° |
| N14 | C13 | C12 | C11 | 180.0° | 179.7° |
| C13 | N14 | C15 | C17 | 13.9° | 175.9° |
| N14 | C13 | C12 | H10 | 0.1° | 0.3° |
| C13 | N14 | C5 | H16 | 170.8° | 161.5° |
| C15 | N14 | C13 | C12 | 35.9° | 13.7° |
| N14 | C15 | O16 | C17 | 175.7° | 179.9° |
| N14 | C15 | C17 | C22 | 137.8° | 126.2° |
| N14 | C15 | C17 | C18 | 44.8° | 54.0° |
| C15 | N14 | C5 | H16 | 2.7° | 18.6° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| F28 | C10 | C11 | C12 | 179.3° | 179.9° |
| F28 | C10 | C9 | H8 | 0.5° | 0.1° |
| F28 | C10 | C11 | H9 | 0.8° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| O16 | C15 | C17 | C22 | 46.5° | 53.9° |
| O16 | C15 | C17 | C18 | 130.8° | 125.9° |
| C15 | C17 | C22 | C18 | 177.3° | 179.8° |
| C15 | C17 | C22 | C21 | 177.5° | 180.0° |
| C15 | C17 | C18 | C19 | 177.2° | 179.7° |
| C15 | C17 | C22 | H12 | 2.5° | 0.0° |
| C15 | C17 | C18 | H19 | 2.8° | 0.0° |
| C17 | C22 | C21 | H12 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.4° |
| C17 | C22 | C21 | N23 | 178.4° | 180.0° |
| C17 | C22 | C21 | C20 | 0.7° | 0.0° |
| C22 | C17 | C18 | H19 | 179.9° | 179.8° |
| C18 | C17 | C22 | C21 | 0.2° | 0.2° |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 1.1° | 0.5° |
| C17 | C18 | C19 | H11 | 178.9° | 179.8° |
| C18 | C17 | C22 | H12 | 179.9° | 179.8° |
| C22 | C21 | N23 | C20 | 179.1° | 180.0° |
| C22 | C21 | C20 | C19 | 1.7° | 0.0° |
| C22 | C21 | N23 | C24 | 171.1° | 164.4° |
| C22 | C21 | C20 | O27 | 175.8° | 179.9° |
| C22 | C21 | N23 | H13 | 8.9° | 15.5° |
| C18 | C19 | C20 | C21 | 1.9° | 0.3° |
| C18 | C19 | C20 | H11 | 180.0° | 179.7° |
| C18 | C19 | C20 | O27 | 176.0° | 179.7° |
| N23 | C21 | C20 | C19 | 177.4° | 179.9° |
| C21 | N23 | C24 | H13 | 180.0° | 180.0° |
| N23 | C21 | C20 | O27 | 3.3° | 0.1° |
| C21 | N23 | C24 | O25 | 176.0° | 178.4° |
| C21 | N23 | C24 | C26 | 5.6° | 1.6° |
| N23 | C21 | C22 | H12 | 1.6° | 0.0° |
| C21 | C20 | C19 | O27 | 174.1° | 180.0° |
| C20 | C21 | N23 | C24 | 9.8° | 15.6° |
| C21 | C20 | O27 | C26 | 30.9° | 32.9° |
| C21 | C20 | C19 | H11 | 178.1° | 180.0° |
| C20 | C21 | C22 | H12 | 179.3° | 180.0° |
| C20 | C21 | N23 | H13 | 170.2° | 164.4° |
| C19 | C20 | O27 | C26 | 155.0° | 147.0° |
| C20 | C19 | C18 | H19 | 178.9° | 179.8° |
| N23 | C24 | O25 | C26 | 178.3° | 180.0° |
| N23 | C24 | C26 | O27 | 32.7° | 31.4° |
| N23 | C24 | C26 | H20 | 88.1° | 88.7° |
| N23 | C24 | C26 | H21 | 153.4° | 151.4° |
| C20 | O27 | C26 | C24 | 45.4° | 46.6° |
| O27 | C20 | C19 | H11 | 4.0° | 0.0° |
| C20 | O27 | C26 | H20 | 75.4° | 73.5° |
| C20 | O27 | C26 | H21 | 166.1° | 166.6° |
| O25 | C24 | C26 | O27 | 148.9° | 148.6° |
| O25 | C24 | N23 | H13 | 4.0° | 1.7° |
| O25 | C24 | C26 | H20 | 90.3° | 91.3° |
| O25 | C24 | C26 | H21 | 28.2° | 28.6° |
| C24 | C26 | O27 | H20 | 120.7° | 120.1° |
| C24 | C26 | O27 | H21 | 120.8° | 120.0° |
| C26 | C24 | N23 | H13 | 174.4° | 178.4° |
| C24 | C26 | H20 | H21 | 117.7° | 119.9° |
| O27 | C26 | H20 | H21 | 117.7° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 180.0° |
| H2 | C1 | C2 | H4 | 179.8° | 60.0° |
| H3 | C1 | C2 | H4 | 60.2° | 60.0° |
| H4 | C2 | C3 | H5 | 62.0° | 175.7° |
| H4 | C2 | C3 | H6 | 178.0° | 55.7° |
| H4 | C2 | C3 | H7 | 58.0° | 64.3° |
| H4 | C2 | C4 | H14 | 74.9° | 171.0° |
| H4 | C2 | C4 | H15 | 166.3° | 69.1° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
| H11 | C19 | C18 | H19 | 1.1° | 0.0° |
| H14 | C4 | C5 | H16 | 79.5° | 67.8° |
| H15 | C4 | C5 | H16 | 161.7° | 172.2° |
| H16 | C5 | C6 | H17 | 55.8° | 58.0° |
| H16 | C5 | C6 | H18 | 63.3° | 62.3° |
