XED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | N3 | sing | 1.47Å | 1.47Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.12Å | |
| C2 | N4 | sing | 1.47Å | 1.49Å | |
| C2 | H2C1 | sing | 1.09Å | 1.11Å | |
| C2 | H2C2 | sing | 1.09Å | 1.12Å | |
| N3 | C5 | sing | 1.47Å | 1.48Å | |
| N3 | C8 | sing | 1.40Å | 1.46Å | |
| N4 | C6 | sing | 1.47Å | 1.47Å | |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5C1 | sing | 1.09Å | 1.12Å | |
| C5 | H5C2 | sing | 1.09Å | 1.11Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C7 | H7C3 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | doub | 1.39Å | 1.45Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | O15 | sing | 1.36Å | 1.42Å | |
| C10 | F11 | sing | 1.35Å | 1.32Å | |
| C10 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | C14 | doub | 1.41Å | 1.44Å | Aromatic |
| C12 | N16 | sing | 1.39Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C22 | sing | 1.47Å | 1.53Å | Aromatic |
| O15 | C19 | sing | 1.42Å | 1.48Å | |
| N16 | C17 | sing | 1.34Å | 1.37Å | Aromatic |
| N16 | C18 | sing | 1.47Å | 1.53Å | |
| C17 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.47Å | 1.50Å | Aromatic |
| C21 | C24 | sing | 1.47Å | 1.50Å | |
| C22 | O26 | doub | 1.22Å | 1.24Å | |
| O23 | C24 | doub | 1.21Å | 1.23Å | |
| C24 | O25 | sing | 1.35Å | 1.23Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 107.1° | 109.7° |
| C2 | C1 | H1C1 | 113.1° | 109.4° |
| C2 | C1 | H1C2 | 113.1° | 109.4° |
| C1 | C2 | N4 | 108.9° | 109.7° |
| C1 | C2 | H2C1 | 112.4° | 109.4° |
| C1 | C2 | H2C2 | 112.4° | 109.5° |
| N3 | C1 | H1C1 | 113.1° | 109.4° |
| N3 | C1 | H1C2 | 113.1° | 109.5° |
| C1 | N3 | C5 | 109.9° | 106.9° |
| C1 | N3 | C8 | 114.6° | 106.7° |
| H1C1 | C1 | H1C2 | 97.4° | 109.4° |
| N4 | C2 | H2C1 | 112.5° | 109.4° |
| N4 | C2 | H2C2 | 112.5° | 109.4° |
| C2 | N4 | C6 | 112.8° | 106.9° |
| C2 | N4 | C7 | 110.3° | 106.7° |
| H2C1 | C2 | H2C2 | 98.0° | 109.4° |
| C5 | N3 | C8 | 115.6° | 106.7° |
| N3 | C5 | C6 | 108.8° | 109.7° |
| N3 | C5 | H5C1 | 112.5° | 109.4° |
| N3 | C5 | H5C2 | 112.5° | 109.4° |
| N3 | C8 | C9 | 124.3° | 119.6° |
| N3 | C8 | C10 | 117.4° | 119.6° |
| C6 | N4 | C7 | 108.8° | 106.7° |
| N4 | C6 | C5 | 108.6° | 109.6° |
| N4 | C6 | H6C1 | 112.5° | 109.4° |
| N4 | C6 | H6C2 | 112.5° | 109.4° |
| N4 | C7 | H7C1 | 110.3° | 109.5° |
| N4 | C7 | H7C2 | 111.9° | 109.5° |
| N4 | C7 | H7C3 | 111.9° | 109.5° |
| C6 | C5 | H5C1 | 112.5° | 109.4° |
| C6 | C5 | H5C2 | 112.5° | 109.5° |
| C5 | C6 | H6C1 | 112.5° | 109.5° |
| C5 | C6 | H6C2 | 112.5° | 109.5° |
| H5C1 | C5 | H5C2 | 98.0° | 109.4° |
| H6C1 | C6 | H6C2 | 97.9° | 109.4° |
| H7C1 | C7 | H7C2 | 111.9° | 109.4° |
| H7C1 | C7 | H7C3 | 111.9° | 109.5° |
| H7C2 | C7 | H7C3 | 98.5° | 109.4° |
| C9 | C8 | C10 | 118.3° | 120.7° |
| C8 | C9 | C12 | 121.3° | 119.5° |
| C8 | C9 | O15 | 123.3° | 118.9° |
| C8 | C10 | F11 | 120.4° | 119.9° |
| C8 | C10 | C13 | 120.5° | 120.2° |
| C12 | C9 | O15 | 115.4° | 121.6° |
| C9 | C12 | C14 | 119.8° | 119.5° |
| C9 | C12 | N16 | 116.8° | 120.5° |
| C9 | O15 | C19 | 118.6° | 108.9° |
| F11 | C10 | C13 | 119.2° | 119.8° |
| C10 | C13 | C14 | 119.9° | 119.6° |
| C10 | C13 | H13 | 120.0° | 120.2° |
| C14 | C12 | N16 | 123.4° | 120.1° |
| C12 | C14 | C13 | 120.2° | 120.5° |
| C12 | C14 | C22 | 116.6° | 118.8° |
| C12 | N16 | C17 | 116.4° | 122.6° |
| C12 | N16 | C18 | 114.6° | 118.0° |
| C14 | C13 | H13 | 120.0° | 120.3° |
| C13 | C14 | C22 | 123.2° | 120.7° |
| C14 | C22 | C21 | 117.7° | 117.2° |
| C14 | C22 | O26 | 120.6° | 121.4° |
| O15 | C19 | C18 | 113.4° | 109.3° |
| O15 | C19 | H191 | 110.8° | 109.4° |
| O15 | C19 | H192 | 110.8° | 109.6° |
| C17 | N16 | C18 | 110.8° | 119.4° |
| N16 | C17 | C21 | 128.2° | 122.4° |
| N16 | C17 | H17 | 115.9° | 118.7° |
| N16 | C18 | C19 | 109.3° | 107.7° |
| N16 | C18 | C20 | 126.0° | 109.8° |
| N16 | C18 | H18 | 90.6° | 109.8° |
| C21 | C17 | H17 | 115.9° | 118.8° |
| C17 | C21 | C22 | 117.6° | 118.9° |
| C17 | C21 | C24 | 119.7° | 120.6° |
| C19 | C18 | C20 | 124.7° | 109.8° |
| C19 | C18 | H18 | 90.6° | 109.8° |
| C18 | C19 | H191 | 110.8° | 109.5° |
| C18 | C19 | H192 | 110.8° | 109.5° |
| C20 | C18 | H18 | 90.6° | 109.9° |
| C18 | C20 | H201 | 126.0° | 109.4° |
| C18 | C20 | H202 | 106.4° | 109.5° |
| C18 | C20 | H203 | 106.4° | 109.5° |
| H191 | C19 | H192 | 99.5° | 109.6° |
| H201 | C20 | H202 | 106.4° | 109.5° |
| H201 | C20 | H203 | 106.4° | 109.5° |
| H202 | C20 | H203 | 103.1° | 109.5° |
| C22 | C21 | C24 | 122.7° | 120.6° |
| C21 | C22 | O26 | 121.8° | 121.4° |
| C21 | C24 | O23 | 120.7° | 120.0° |
| C21 | C24 | O25 | 121.0° | 120.0° |
| O23 | C24 | O25 | 118.3° | 120.0° |
| C24 | O25 | H25 | 121.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | H1C1 | 125.3° | 120.1° |
| C2 | C1 | N3 | H1C2 | 125.3° | 120.1° |
| C2 | C1 | H1C1 | H1C2 | 119.0° | 119.9° |
| C1 | C2 | N4 | H2C1 | 125.2° | 120.0° |
| C1 | C2 | N4 | H2C2 | 125.3° | 120.1° |
| C1 | C2 | H2C1 | H2C2 | 118.3° | 119.9° |
| C2 | C1 | N3 | C5 | 64.4° | 61.2° |
| C2 | C1 | N3 | C8 | 163.5° | 175.1° |
| C1 | C2 | N4 | C6 | 57.9° | 61.2° |
| C1 | C2 | N4 | C7 | 179.7° | 175.1° |
| N3 | C1 | H1C1 | H1C2 | 119.0° | 119.9° |
| N3 | C1 | C2 | N4 | 59.6° | 62.9° |
| N3 | C1 | C2 | H2C1 | 175.1° | 177.0° |
| N3 | C1 | C2 | H2C2 | 65.7° | 57.1° |
| C1 | N3 | C5 | C8 | 131.6° | 113.9° |
| C1 | N3 | C5 | C6 | 64.3° | 61.2° |
| C1 | N3 | C5 | H5C1 | 170.4° | 178.7° |
| C1 | N3 | C5 | H5C2 | 60.9° | 58.9° |
| C1 | N3 | C8 | C9 | 97.5° | 120.6° |
| C1 | N3 | C8 | C10 | 82.8° | 59.5° |
| H1C1 | C1 | C2 | N4 | 175.1° | 57.1° |
| H1C1 | C1 | C2 | H2C1 | 49.9° | 62.9° |
| H1C1 | C1 | C2 | H2C2 | 59.6° | 177.2° |
| H1C1 | C1 | N3 | C5 | 170.3° | 58.9° |
| H1C1 | C1 | N3 | C8 | 38.2° | 55.0° |
| H1C2 | C1 | C2 | N4 | 65.6° | 177.0° |
| H1C2 | C1 | C2 | H2C1 | 59.6° | 56.9° |
| H1C2 | C1 | C2 | H2C2 | 169.1° | 63.0° |
| H1C2 | C1 | N3 | C5 | 60.9° | 178.7° |
| H1C2 | C1 | N3 | C8 | 71.3° | 64.8° |
| N4 | C2 | H2C1 | H2C2 | 118.4° | 119.9° |
| C2 | N4 | C6 | C7 | 122.6° | 113.8° |
| C2 | N4 | C6 | C5 | 56.7° | 61.2° |
| C2 | N4 | C6 | H6C1 | 178.1° | 178.7° |
| C2 | N4 | C6 | H6C2 | 68.6° | 58.8° |
| C2 | N4 | C7 | H7C1 | 180.0° | 179.9° |
| C2 | N4 | C7 | H7C2 | 54.7° | 60.0° |
| C2 | N4 | C7 | H7C3 | 54.7° | 60.0° |
| H2C1 | C2 | N4 | C6 | 176.9° | 178.8° |
| H2C1 | C2 | N4 | C7 | 55.1° | 64.9° |
| H2C2 | C2 | N4 | C6 | 67.4° | 58.9° |
| H2C2 | C2 | N4 | C7 | 54.4° | 55.0° |
| N3 | C5 | C6 | N4 | 58.3° | 63.0° |
| N3 | C5 | C6 | H5C1 | 125.2° | 120.0° |
| N3 | C5 | C6 | H5C2 | 125.3° | 120.1° |
| N3 | C5 | H5C1 | H5C2 | 118.4° | 119.9° |
| N3 | C5 | C6 | H6C1 | 176.5° | 177.0° |
| N3 | C5 | C6 | H6C2 | 67.0° | 57.1° |
| C5 | N3 | C8 | C9 | 31.8° | 125.4° |
| C5 | N3 | C8 | C10 | 147.8° | 54.4° |
| C8 | N3 | C5 | C6 | 164.1° | 175.1° |
| C8 | N3 | C5 | H5C1 | 38.8° | 64.9° |
| C8 | N3 | C5 | H5C2 | 70.7° | 55.0° |
| N3 | C8 | C9 | C10 | 179.6° | 179.9° |
| N3 | C8 | C9 | C12 | 179.5° | 179.3° |
| N3 | C8 | C9 | O15 | 0.9° | 0.5° |
| N3 | C8 | C10 | F11 | 0.3° | 0.3° |
| N3 | C8 | C10 | C13 | 179.7° | 179.7° |
| N4 | C6 | C5 | H6C1 | 125.2° | 120.1° |
| N4 | C6 | C5 | H6C2 | 125.3° | 120.1° |
| N4 | C6 | C5 | H5C1 | 176.5° | 177.0° |
| N4 | C6 | C5 | H5C2 | 67.0° | 57.1° |
| N4 | C6 | H6C1 | H6C2 | 118.5° | 119.9° |
| C6 | N4 | C7 | H7C1 | 55.9° | 66.1° |
| C6 | N4 | C7 | H7C2 | 178.9° | 174.0° |
| C6 | N4 | C7 | H7C3 | 69.4° | 54.0° |
| C7 | N4 | C6 | C5 | 179.3° | 175.1° |
| C7 | N4 | C6 | H6C1 | 55.5° | 64.8° |
| C7 | N4 | C6 | H6C2 | 54.0° | 55.0° |
| N4 | C7 | H7C1 | H7C2 | 125.3° | 120.0° |
| N4 | C7 | H7C1 | H7C3 | 125.3° | 120.1° |
| N4 | C7 | H7C2 | H7C3 | 117.8° | 120.0° |
| C6 | C5 | H5C1 | H5C2 | 118.4° | 119.9° |
| C5 | C6 | H6C1 | H6C2 | 118.5° | 119.9° |
| H5C1 | C5 | C6 | H6C1 | 51.2° | 57.0° |
| H5C1 | C5 | C6 | H6C2 | 58.3° | 62.9° |
| H5C2 | C5 | C6 | H6C1 | 58.2° | 63.0° |
| H5C2 | C5 | C6 | H6C2 | 167.7° | 177.2° |
| H7C1 | C7 | H7C2 | H7C3 | 117.8° | 120.0° |
| C8 | C9 | C12 | O15 | 179.7° | 179.8° |
| C9 | C8 | C10 | F11 | 179.9° | 179.8° |
| C9 | C8 | C10 | C13 | 0.1° | 0.2° |
| C8 | C9 | C12 | C14 | 0.2° | 1.6° |
| C8 | C9 | C12 | N16 | 179.5° | 178.7° |
| C8 | C9 | O15 | C19 | 136.1° | 144.3° |
| C10 | C8 | C9 | C12 | 0.2° | 0.8° |
| C10 | C8 | C9 | O15 | 179.5° | 179.4° |
| C8 | C10 | F11 | C13 | 180.0° | 180.0° |
| C8 | C10 | C13 | C14 | 0.2° | 0.3° |
| C8 | C10 | C13 | H13 | 179.8° | 179.7° |
| C9 | C12 | C14 | N16 | 179.7° | 179.7° |
| C9 | C12 | C14 | C13 | 0.1° | 1.5° |
| C9 | C12 | C14 | C22 | 179.8° | 178.5° |
| C12 | C9 | O15 | C19 | 43.6° | 35.5° |
| C9 | C12 | N16 | C17 | 179.0° | 177.6° |
| C9 | C12 | N16 | C18 | 47.3° | 2.9° |
| O15 | C9 | C12 | C14 | 179.5° | 178.6° |
| O15 | C9 | C12 | N16 | 0.8° | 1.1° |
| C9 | O15 | C19 | C18 | 38.5° | 64.5° |
| C9 | O15 | C19 | H191 | 86.8° | 55.4° |
| C9 | O15 | C19 | H192 | 163.8° | 175.6° |
| F11 | C10 | C13 | C14 | 179.8° | 179.7° |
| F11 | C10 | C13 | H13 | 0.2° | 0.3° |
| C10 | C13 | C14 | C12 | 0.1° | 0.6° |
| C10 | C13 | C14 | H13 | 180.0° | 180.0° |
| C10 | C13 | C14 | C22 | 180.0° | 179.5° |
| C12 | C14 | C13 | C22 | 179.9° | 180.0° |
| C12 | C14 | C13 | H13 | 179.9° | 179.4° |
| C14 | C12 | N16 | C17 | 1.3° | 2.2° |
| C14 | C12 | N16 | C18 | 132.9° | 177.3° |
| C12 | C14 | C22 | C21 | 0.2° | 0.2° |
| C12 | C14 | C22 | O26 | 179.9° | 179.8° |
| N16 | C12 | C14 | C13 | 179.6° | 178.8° |
| N16 | C12 | C14 | C22 | 0.5° | 1.2° |
| C12 | N16 | C17 | C18 | 133.3° | 179.5° |
| C12 | N16 | C17 | C21 | 1.6° | 1.6° |
| C12 | N16 | C17 | H17 | 178.4° | 178.5° |
| C12 | N16 | C18 | C19 | 48.1° | 25.2° |
| C12 | N16 | C18 | C20 | 129.8° | 144.8° |
| C12 | N16 | C18 | H18 | 139.0° | 94.3° |
| C13 | C14 | C22 | C21 | 179.7° | 179.8° |
| C13 | C14 | C22 | O26 | 0.2° | 0.2° |
| H13 | C13 | C14 | C22 | 0.0° | 0.6° |
| C14 | C22 | C21 | C17 | 0.0° | 0.8° |
| C14 | C22 | C21 | O26 | 179.9° | 180.0° |
| C14 | C22 | C21 | C24 | 179.9° | 179.2° |
| O15 | C19 | C18 | N16 | 6.9° | 59.4° |
| O15 | C19 | C18 | H191 | 125.3° | 119.9° |
| O15 | C19 | C18 | H192 | 125.2° | 120.0° |
| O15 | C19 | C18 | C20 | 170.9° | 179.0° |
| O15 | C19 | C18 | H18 | 97.8° | 60.1° |
| O15 | C19 | H191 | H192 | 116.6° | 120.2° |
| N16 | C17 | C21 | H17 | 180.0° | 179.9° |
| C17 | N16 | C18 | C19 | 177.7° | 154.3° |
| C17 | N16 | C18 | C20 | 4.5° | 34.7° |
| C17 | N16 | C18 | H18 | 86.8° | 86.2° |
| N16 | C17 | C21 | C22 | 1.0° | 0.1° |
| N16 | C17 | C21 | C24 | 178.9° | 180.0° |
| C18 | N16 | C17 | C21 | 134.9° | 177.9° |
| C18 | N16 | C17 | H17 | 45.1° | 2.0° |
| N16 | C18 | C19 | C20 | 177.9° | 119.6° |
| N16 | C18 | C19 | H18 | 90.9° | 119.5° |
| N16 | C18 | C20 | H18 | 91.2° | 120.9° |
| N16 | C18 | C19 | H191 | 132.2° | 60.4° |
| N16 | C18 | C19 | H192 | 118.3° | 179.4° |
| N16 | C18 | C20 | H201 | 180.0° | 179.1° |
| N16 | C18 | C20 | H202 | 54.8° | 59.2° |
| N16 | C18 | C20 | H203 | 54.7° | 60.9° |
| C17 | C21 | C22 | C24 | 179.9° | 180.0° |
| C17 | C21 | C22 | O26 | 179.9° | 179.3° |
| C17 | C21 | C24 | O23 | 0.0° | 0.0° |
| C17 | C21 | C24 | O25 | 179.8° | 179.9° |
| H17 | C17 | C21 | C22 | 179.1° | 180.0° |
| H17 | C17 | C21 | C24 | 1.0° | 0.0° |
| C19 | C18 | C20 | H18 | 91.2° | 120.9° |
| C18 | C19 | H191 | H192 | 116.7° | 120.1° |
| C19 | C18 | C20 | H201 | 2.5° | 60.9° |
| C19 | C18 | C20 | H202 | 127.7° | 59.1° |
| C19 | C18 | C20 | H203 | 122.8° | 179.2° |
| C20 | C18 | C19 | H191 | 45.7° | 59.1° |
| C20 | C18 | C19 | H192 | 63.8° | 61.0° |
| C18 | C20 | H201 | H202 | 125.3° | 120.0° |
| C18 | C20 | H201 | H203 | 125.2° | 120.0° |
| C18 | C20 | H202 | H203 | 111.8° | 120.0° |
| H18 | C18 | C19 | H191 | 136.9° | 180.0° |
| H18 | C18 | C19 | H192 | 27.4° | 59.9° |
| H18 | C18 | C20 | H201 | 88.8° | 60.0° |
| H18 | C18 | C20 | H202 | 36.5° | 180.0° |
| H18 | C18 | C20 | H203 | 146.0° | 60.0° |
| H201 | C20 | H202 | H203 | 111.8° | 120.1° |
| C22 | C21 | C24 | O23 | 179.8° | 180.0° |
| C22 | C21 | C24 | O25 | 0.0° | 0.0° |
| C24 | C21 | C22 | O26 | 0.2° | 0.8° |
| C21 | C24 | O23 | O25 | 179.8° | 180.0° |
| C21 | C24 | O25 | H25 | 180.0° | 180.0° |
| O23 | C24 | O25 | H25 | 0.2° | 0.1° |
