EUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N20 | sing | 1.40Å | 1.40Å | |
| C5 | F25 | sing | 1.35Å | 1.34Å | |
| C6 | F26 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | doub | 1.39Å | 1.34Å | |
| C7 | C9 | sing | 1.40Å | 1.48Å | |
| C8 | N19 | sing | 1.34Å | 1.37Å | |
| C8 | N21 | sing | 1.38Å | 1.38Å | |
| C9 | N22 | sing | 1.35Å | 1.38Å | |
| C9 | O23 | doub | 1.22Å | 1.22Å | |
| C10 | N19 | doub | 1.32Å | 1.29Å | |
| C10 | N20 | sing | 1.37Å | 1.38Å | |
| C10 | N22 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | sing | 1.52Å | 1.51Å | |
| C11 | C17 | sing | 1.52Å | 1.51Å | |
| C12 | N22 | sing | 1.46Å | 1.44Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | N21 | sing | 1.47Å | 1.45Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C14 | N21 | sing | 1.47Å | 1.45Å | |
| C15 | O24 | sing | 1.43Å | 1.42Å | |
| C16 | O24 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | N20 | sing | 1.46Å | 1.45Å | |
| C18 | F27 | sing | 1.40Å | 1.36Å | |
| C18 | F28 | sing | 1.40Å | 1.36Å | |
| C18 | F29 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C5 | 120.2° | 120.0° |
| C1 | C4 | C2 | 119.3° | 119.9° |
| C1 | C4 | N20 | 121.3° | 120.1° |
| C4 | C1 | H1 | 119.9° | 120.0° |
| C1 | C5 | C3 | 120.7° | 120.1° |
| C1 | C5 | F25 | 119.7° | 120.0° |
| C5 | C1 | H1 | 119.9° | 120.0° |
| C4 | C2 | C6 | 120.2° | 120.0° |
| C2 | C4 | N20 | 119.4° | 120.0° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| C2 | C6 | C3 | 120.8° | 120.1° |
| C2 | C6 | F26 | 119.5° | 120.0° |
| C6 | C2 | H2 | 119.9° | 120.0° |
| C5 | C3 | C6 | 118.9° | 120.1° |
| C3 | C5 | F25 | 119.6° | 119.9° |
| C5 | C3 | H3 | 120.6° | 120.0° |
| C3 | C6 | F26 | 119.7° | 120.0° |
| C6 | C3 | H3 | 120.6° | 120.0° |
| C4 | N20 | C10 | 117.9° | 119.2° |
| C4 | N20 | C17 | 110.1° | 119.2° |
| C8 | C7 | C9 | 119.1° | 118.6° |
| C7 | C8 | N19 | 121.6° | 119.4° |
| C7 | C8 | N21 | 119.2° | 120.3° |
| C8 | C7 | H7 | 120.4° | 120.7° |
| C7 | C9 | N22 | 115.2° | 119.4° |
| C7 | C9 | O23 | 119.6° | 120.3° |
| C9 | C7 | H7 | 120.4° | 120.7° |
| N19 | C8 | N21 | 119.2° | 120.3° |
| C8 | N19 | C10 | 121.3° | 121.7° |
| C8 | N21 | C13 | 120.1° | 121.0° |
| C8 | N21 | C14 | 118.8° | 121.0° |
| N22 | C9 | O23 | 125.3° | 120.4° |
| C9 | N22 | C10 | 121.9° | 119.7° |
| C9 | N22 | C12 | 117.3° | 118.2° |
| N19 | C10 | N20 | 120.2° | 118.1° |
| N19 | C10 | N22 | 120.9° | 121.0° |
| N20 | C10 | N22 | 118.8° | 120.9° |
| C10 | N20 | C17 | 123.9° | 121.6° |
| C10 | N22 | C12 | 120.8° | 122.1° |
| C12 | C11 | C17 | 110.1° | 112.0° |
| C11 | C12 | N22 | 112.0° | 113.0° |
| C12 | C11 | H111 | 109.3° | 108.9° |
| C12 | C11 | H112 | 109.3° | 108.9° |
| C11 | C12 | H121 | 108.8° | 108.7° |
| C11 | C12 | H122 | 108.8° | 108.8° |
| C11 | C17 | C18 | 112.4° | 109.2° |
| C11 | C17 | N20 | 111.0° | 111.0° |
| C17 | C11 | H111 | 109.3° | 109.0° |
| C17 | C11 | H112 | 109.3° | 109.0° |
| C11 | C17 | H17 | 107.7° | 109.2° |
| N22 | C12 | H121 | 108.9° | 108.8° |
| N22 | C12 | H122 | 108.8° | 108.8° |
| C15 | C13 | N21 | 108.6° | 108.4° |
| C13 | C15 | O24 | 108.5° | 109.2° |
| C15 | C13 | H131 | 109.7° | 109.7° |
| C15 | C13 | H132 | 109.7° | 109.6° |
| C13 | C15 | H151 | 109.7° | 109.5° |
| C13 | C15 | H152 | 109.7° | 109.5° |
| C13 | N21 | C14 | 113.3° | 118.0° |
| N21 | C13 | H131 | 109.7° | 109.7° |
| N21 | C13 | H132 | 109.7° | 109.7° |
| C16 | C14 | N21 | 110.0° | 108.4° |
| C14 | C16 | O24 | 108.3° | 109.2° |
| C16 | C14 | H141 | 109.4° | 109.6° |
| C16 | C14 | H142 | 109.3° | 109.7° |
| C14 | C16 | H161 | 109.7° | 109.5° |
| C14 | C16 | H162 | 109.8° | 109.5° |
| N21 | C14 | H141 | 109.3° | 109.7° |
| N21 | C14 | H142 | 109.3° | 109.7° |
| C15 | O24 | C16 | 107.9° | 114.1° |
| O24 | C15 | H151 | 109.7° | 109.5° |
| O24 | C15 | H152 | 109.7° | 109.5° |
| O24 | C16 | H161 | 109.8° | 109.5° |
| O24 | C16 | H162 | 109.7° | 109.5° |
| C18 | C17 | N20 | 109.5° | 109.2° |
| C17 | C18 | F27 | 111.4° | 109.4° |
| C17 | C18 | F28 | 112.2° | 109.5° |
| C17 | C18 | F29 | 109.5° | 109.4° |
| C18 | C17 | H17 | 107.7° | 109.2° |
| N20 | C17 | H17 | 108.5° | 109.1° |
| F27 | C18 | F28 | 108.1° | 109.5° |
| F27 | C18 | F29 | 108.0° | 109.4° |
| F28 | C18 | F29 | 107.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 108.9° |
| H121 | C12 | H122 | 109.5° | 108.6° |
| H131 | C13 | H132 | 109.4° | 109.7° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.6° |
| H161 | C16 | H162 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C4 | C2 | N20 | 178.7° | 179.9° |
| C1 | C4 | C2 | C6 | 0.6° | 0.0° |
| C4 | C1 | C5 | C3 | 0.2° | 0.1° |
| C4 | C1 | C5 | F25 | 179.8° | 180.0° |
| C1 | C4 | N20 | C10 | 85.8° | 97.6° |
| C1 | C4 | N20 | C17 | 64.0° | 82.4° |
| C1 | C4 | C2 | H2 | 179.4° | 180.0° |
| C5 | C1 | C4 | C2 | 0.5° | 0.1° |
| C1 | C5 | C3 | F25 | 180.0° | 179.9° |
| C1 | C5 | C3 | C6 | 0.0° | 0.0° |
| C5 | C1 | C4 | N20 | 179.2° | 180.0° |
| C1 | C5 | C3 | H3 | 180.0° | 179.9° |
| C4 | C2 | C6 | H2 | 180.0° | 179.9° |
| C4 | C2 | C6 | C3 | 0.4° | 0.0° |
| C4 | C2 | C6 | F26 | 179.8° | 180.0° |
| C2 | C4 | N20 | C10 | 92.8° | 82.3° |
| C2 | C4 | N20 | C17 | 117.3° | 97.6° |
| C2 | C4 | C1 | H1 | 179.5° | 179.7° |
| C2 | C6 | C3 | C5 | 0.1° | 0.0° |
| C2 | C6 | C3 | F26 | 179.8° | 180.0° |
| C6 | C2 | C4 | N20 | 179.3° | 180.0° |
| C2 | C6 | C3 | H3 | 179.9° | 179.9° |
| C5 | C3 | C6 | H3 | 180.0° | 179.9° |
| C5 | C3 | C6 | F26 | 179.9° | 180.0° |
| C3 | C5 | C1 | H1 | 179.8° | 179.7° |
| C6 | C3 | C5 | F25 | 180.0° | 179.9° |
| C3 | C6 | C2 | H2 | 179.6° | 179.9° |
| C4 | N20 | C10 | N19 | 29.7° | 12.9° |
| C4 | N20 | C10 | C17 | 145.3° | 180.0° |
| C4 | N20 | C10 | N22 | 150.4° | 166.3° |
| C4 | N20 | C17 | C11 | 127.6° | 145.8° |
| C4 | N20 | C17 | C18 | 107.8° | 25.4° |
| N20 | C4 | C1 | H1 | 0.9° | 0.3° |
| N20 | C4 | C2 | H2 | 0.7° | 0.1° |
| C4 | N20 | C17 | H17 | 9.4° | 93.9° |
| F25 | C5 | C1 | H1 | 0.1° | 0.2° |
| F25 | C5 | C3 | H3 | 0.0° | 0.0° |
| F26 | C6 | C2 | H2 | 0.2° | 0.0° |
| F26 | C6 | C3 | H3 | 0.1° | 0.1° |
| C8 | C7 | C9 | H7 | 180.0° | 179.8° |
| C7 | C8 | N19 | N21 | 180.0° | 179.9° |
| C8 | C7 | C9 | N22 | 0.3° | 1.3° |
| C8 | C7 | C9 | O23 | 179.8° | 178.8° |
| C7 | C8 | N19 | C10 | 0.2° | 1.1° |
| C7 | C8 | N21 | C13 | 32.8° | 148.7° |
| C7 | C8 | N21 | C14 | 180.0° | 31.2° |
| C9 | C7 | C8 | N19 | 0.1° | 1.6° |
| C9 | C7 | C8 | N21 | 179.9° | 178.4° |
| C7 | C9 | N22 | O23 | 179.9° | 179.9° |
| C7 | C9 | N22 | C10 | 0.3° | 4.6° |
| C7 | C9 | N22 | C12 | 179.6° | 173.6° |
| C8 | N19 | C10 | N20 | 179.9° | 176.9° |
| C8 | N19 | C10 | N22 | 0.2° | 2.3° |
| N19 | C8 | N21 | C13 | 147.1° | 31.4° |
| N19 | C8 | N21 | C14 | 0.1° | 148.7° |
| N19 | C8 | C7 | H7 | 180.0° | 178.6° |
| N21 | C8 | N19 | C10 | 179.8° | 178.8° |
| C8 | N21 | C13 | C15 | 158.8° | 129.5° |
| C8 | N21 | C13 | C14 | 148.9° | 179.9° |
| C8 | N21 | C14 | C16 | 159.0° | 129.5° |
| N21 | C8 | C7 | H7 | 0.1° | 1.5° |
| C8 | N21 | C13 | H131 | 38.9° | 110.8° |
| C8 | N21 | C13 | H132 | 81.3° | 9.9° |
| C8 | N21 | C14 | H141 | 80.9° | 9.8° |
| C8 | N21 | C14 | H142 | 38.9° | 110.7° |
| C9 | N22 | C10 | N19 | 0.1° | 5.2° |
| C9 | N22 | C10 | N20 | 179.8° | 174.0° |
| C9 | N22 | C10 | C12 | 179.2° | 178.1° |
| C9 | N22 | C12 | C11 | 150.0° | 158.1° |
| N22 | C9 | C7 | H7 | 179.7° | 178.5° |
| C9 | N22 | C12 | H121 | 89.6° | 37.2° |
| C9 | N22 | C12 | H122 | 29.6° | 81.0° |
| O23 | C9 | N22 | C10 | 179.7° | 175.5° |
| O23 | C9 | N22 | C12 | 0.5° | 6.3° |
| O23 | C9 | C7 | H7 | 0.2° | 1.3° |
| N19 | C10 | N20 | N22 | 179.9° | 179.2° |
| N19 | C10 | N22 | C12 | 179.3° | 172.9° |
| N19 | C10 | N20 | C17 | 175.1° | 167.1° |
| C10 | N20 | C17 | C11 | 20.1° | 34.2° |
| N20 | C10 | N22 | C12 | 0.6° | 7.9° |
| C10 | N20 | C17 | C18 | 104.6° | 154.6° |
| C10 | N20 | C17 | H17 | 138.2° | 86.2° |
| C10 | N22 | C12 | C11 | 30.8° | 23.8° |
| N22 | C10 | N20 | C17 | 5.0° | 13.7° |
| C10 | N22 | C12 | H121 | 89.6° | 144.7° |
| C10 | N22 | C12 | H122 | 151.1° | 97.2° |
| C12 | C11 | C17 | H111 | 120.1° | 120.7° |
| C12 | C11 | C17 | H112 | 120.1° | 120.6° |
| C11 | C12 | N22 | H121 | 120.4° | 120.9° |
| C11 | C12 | N22 | H122 | 120.4° | 120.9° |
| C12 | C11 | C17 | C18 | 74.7° | 168.5° |
| C12 | C11 | C17 | N20 | 48.3° | 48.1° |
| C12 | C11 | H111 | H112 | 119.7° | 118.7° |
| C11 | C12 | H121 | H122 | 118.8° | 118.2° |
| C12 | C11 | C17 | H17 | 166.9° | 72.2° |
| C17 | C11 | C12 | N22 | 54.2° | 43.6° |
| C11 | C17 | C18 | N20 | 123.8° | 121.5° |
| C11 | C17 | C18 | H17 | 118.5° | 119.3° |
| C11 | C17 | N20 | H17 | 118.1° | 120.3° |
| C11 | C17 | C18 | F27 | 40.3° | 62.7° |
| C11 | C17 | C18 | F28 | 81.1° | 177.2° |
| C11 | C17 | C18 | F29 | 159.7° | 57.2° |
| C17 | C11 | H111 | H112 | 119.7° | 118.8° |
| C17 | C11 | C12 | H121 | 66.1° | 164.5° |
| C17 | C11 | C12 | H122 | 174.6° | 77.4° |
| N22 | C12 | C11 | H111 | 65.9° | 164.3° |
| N22 | C12 | C11 | H112 | 174.3° | 77.0° |
| N22 | C12 | H121 | H122 | 118.9° | 118.3° |
| C15 | C13 | N21 | H131 | 119.9° | 119.7° |
| C15 | C13 | N21 | H132 | 119.9° | 119.7° |
| C15 | C13 | N21 | C14 | 52.3° | 50.6° |
| C13 | C15 | O24 | H151 | 119.8° | 120.0° |
| C13 | C15 | O24 | H152 | 119.9° | 119.9° |
| C13 | C15 | O24 | C16 | 68.5° | 62.6° |
| C15 | C13 | H131 | H132 | 120.4° | 120.5° |
| C13 | C15 | H151 | H152 | 120.4° | 120.1° |
| C13 | N21 | C14 | C16 | 51.7° | 50.6° |
| N21 | C13 | C15 | O24 | 59.9° | 52.4° |
| N21 | C13 | H131 | H132 | 120.4° | 120.6° |
| N21 | C13 | C15 | H151 | 179.7° | 67.6° |
| N21 | C13 | C15 | H152 | 60.0° | 172.2° |
| C13 | N21 | C14 | H141 | 68.4° | 170.3° |
| C13 | N21 | C14 | H142 | 171.8° | 69.2° |
| C16 | C14 | N21 | H141 | 120.1° | 119.7° |
| C16 | C14 | N21 | H142 | 120.1° | 119.8° |
| C14 | C16 | O24 | C15 | 66.8° | 62.6° |
| C14 | C16 | O24 | H161 | 119.8° | 119.9° |
| C14 | C16 | O24 | H162 | 119.8° | 119.9° |
| C16 | C14 | H141 | H142 | 119.7° | 120.5° |
| C14 | C16 | H161 | H162 | 120.6° | 120.2° |
| N21 | C14 | C16 | O24 | 57.6° | 52.3° |
| C14 | N21 | C13 | H131 | 172.2° | 69.1° |
| C14 | N21 | C13 | H132 | 67.6° | 170.3° |
| N21 | C14 | H141 | H142 | 119.7° | 120.6° |
| N21 | C14 | C16 | H161 | 62.2° | 172.2° |
| N21 | C14 | C16 | H162 | 177.4° | 67.5° |
| O24 | C15 | C13 | H131 | 179.7° | 67.4° |
| O24 | C15 | C13 | H132 | 60.0° | 172.1° |
| O24 | C15 | H151 | H152 | 120.4° | 120.1° |
| C15 | O24 | C16 | H161 | 53.0° | 177.5° |
| C15 | O24 | C16 | H162 | 173.4° | 57.3° |
| C16 | O24 | C15 | H151 | 171.6° | 57.4° |
| C16 | O24 | C15 | H152 | 51.3° | 177.5° |
| O24 | C16 | C14 | H141 | 62.5° | 172.0° |
| O24 | C16 | C14 | H142 | 177.7° | 67.5° |
| O24 | C16 | H161 | H162 | 120.5° | 120.1° |
| C18 | C17 | N20 | H17 | 117.2° | 119.2° |
| C17 | C18 | F27 | F28 | 123.7° | 120.1° |
| C17 | C18 | F27 | F29 | 120.3° | 119.9° |
| C17 | C18 | F28 | F29 | 120.4° | 120.0° |
| C18 | C17 | C11 | H111 | 165.2° | 70.8° |
| C18 | C17 | C11 | H112 | 45.4° | 47.9° |
| N20 | C17 | C18 | F27 | 164.1° | 58.8° |
| N20 | C17 | C18 | F28 | 42.7° | 61.3° |
| N20 | C17 | C18 | F29 | 76.5° | 178.7° |
| N20 | C17 | C11 | H111 | 71.8° | 168.8° |
| N20 | C17 | C11 | H112 | 168.4° | 72.5° |
| F27 | C18 | F28 | F29 | 116.3° | 120.0° |
| F27 | C18 | C17 | H17 | 78.1° | 178.0° |
| F28 | C18 | C17 | H17 | 160.5° | 57.9° |
| F29 | C18 | C17 | H17 | 41.3° | 62.1° |
| H111 | C11 | C12 | H121 | 173.8° | 74.8° |
| H111 | C11 | C12 | H122 | 54.5° | 43.3° |
| H111 | C11 | C17 | H17 | 46.8° | 48.5° |
| H112 | C11 | C12 | H121 | 53.9° | 43.9° |
| H112 | C11 | C12 | H122 | 65.3° | 162.0° |
| H112 | C11 | C17 | H17 | 73.0° | 167.2° |
| H131 | C13 | C15 | H151 | 60.4° | 172.7° |
| H131 | C13 | C15 | H152 | 59.9° | 52.5° |
| H132 | C13 | C15 | H151 | 59.8° | 52.1° |
| H132 | C13 | C15 | H152 | 179.9° | 68.1° |
| H141 | C14 | C16 | H161 | 177.7° | 68.1° |
| H141 | C14 | C16 | H162 | 57.3° | 52.2° |
| H142 | C14 | C16 | H161 | 57.9° | 52.4° |
| H142 | C14 | C16 | H162 | 62.5° | 172.6° |
