YTU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C13 | sing | 1.51Å | 1.55Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.46Å | 1.47Å | |
| N14 | C15 | sing | 1.39Å | 1.38Å | |
| C15 | N16 | doub | 1.31Å | 1.37Å | Aromatic |
| C15 | N24 | sing | 1.34Å | 1.44Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.37Å | Aromatic |
| N17 | C18 | sing | 1.34Å | 1.41Å | |
| N17 | C23 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.20Å | |
| C18 | C20 | sing | 1.41Å | 1.43Å | |
| C20 | C21 | doub | 1.35Å | 1.33Å | |
| C21 | N22 | sing | 1.36Å | 1.38Å | |
| C21 | C25 | sing | 1.51Å | 1.52Å | |
| N22 | C23 | sing | 1.38Å | 1.39Å | |
| C23 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | F26 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.33Å | |
| C25 | F28 | sing | 1.40Å | 1.35Å | |
| C10 | H35 | sing | 1.08Å | 1.08Å | |
| C11 | H36 | sing | 1.08Å | 1.08Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.08Å | 1.08Å | |
| C1 | H29 | sing | 1.08Å | 1.08Å | |
| C12 | H37 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| C9 | H34 | sing | 1.08Å | 1.08Å | |
| N14 | H40 | sing | 0.97Å | 1.00Å | |
| N22 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.0° | 120.1° |
| C1 | C2 | C3 | 117.0° | 120.3° |
| C1 | C2 | C13 | 121.5° | 119.9° |
| C2 | C1 | H29 | 119.5° | 119.9° |
| C1 | C6 | C5 | 121.6° | 119.8° |
| C6 | C1 | H29 | 119.5° | 119.9° |
| C1 | C6 | H32 | 119.1° | 120.0° |
| C3 | C2 | C13 | 121.6° | 119.9° |
| C2 | C3 | C4 | 121.9° | 120.1° |
| C2 | C3 | H30 | 119.1° | 120.0° |
| C2 | C13 | N14 | 106.3° | 109.5° |
| C2 | C13 | H39 | 110.2° | 109.5° |
| C2 | C13 | H38 | 110.3° | 109.5° |
| C3 | C4 | C5 | 121.7° | 119.9° |
| C4 | C3 | H30 | 119.0° | 119.9° |
| C3 | C4 | H31 | 119.1° | 120.1° |
| C4 | C5 | C6 | 116.7° | 119.8° |
| C4 | C5 | C7 | 120.6° | 120.1° |
| C5 | C4 | H31 | 119.2° | 120.1° |
| C6 | C5 | C7 | 122.6° | 120.1° |
| C5 | C6 | H32 | 119.2° | 120.1° |
| C5 | C7 | C8 | 122.7° | 120.1° |
| C5 | C7 | C12 | 120.1° | 120.1° |
| C8 | C7 | C12 | 117.1° | 119.7° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | H33 | 119.4° | 120.1° |
| C7 | C12 | C11 | 121.7° | 119.9° |
| C7 | C12 | H37 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.1° |
| C9 | C8 | H33 | 119.5° | 120.1° |
| C8 | C9 | H34 | 119.5° | 120.0° |
| C9 | C10 | C11 | 119.2° | 120.2° |
| C9 | C10 | H35 | 120.4° | 119.9° |
| C10 | C9 | H34 | 119.5° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H35 | 120.4° | 119.8° |
| C10 | C11 | H36 | 120.0° | 119.9° |
| C12 | C11 | H36 | 120.0° | 120.0° |
| C11 | C12 | H37 | 119.2° | 120.0° |
| C13 | N14 | C15 | 121.3° | 120.0° |
| N14 | C13 | H39 | 110.3° | 109.5° |
| N14 | C13 | H38 | 110.3° | 109.4° |
| C13 | N14 | H40 | 106.5° | 120.0° |
| N14 | C15 | N16 | 123.2° | 125.4° |
| N14 | C15 | N24 | 122.7° | 125.4° |
| C15 | N14 | H40 | 106.4° | 120.0° |
| N16 | C15 | N24 | 114.1° | 109.2° |
| C15 | N16 | N17 | 103.0° | 106.9° |
| C15 | N24 | C23 | 101.8° | 109.8° |
| N16 | N17 | C18 | 125.3° | 133.0° |
| N16 | N17 | C23 | 110.5° | 106.5° |
| C18 | N17 | C23 | 124.1° | 120.5° |
| N17 | C18 | O19 | 121.9° | 120.2° |
| N17 | C18 | C20 | 112.6° | 119.7° |
| N17 | C23 | N22 | 120.2° | 120.0° |
| N17 | C23 | N24 | 110.6° | 107.7° |
| O19 | C18 | C20 | 125.5° | 120.1° |
| C18 | C20 | C21 | 122.2° | 119.5° |
| C18 | C20 | H41 | 118.9° | 120.3° |
| C20 | C21 | N22 | 125.3° | 120.0° |
| C20 | C21 | C25 | 119.7° | 120.0° |
| C21 | C20 | H41 | 118.9° | 120.2° |
| N22 | C21 | C25 | 115.0° | 120.0° |
| C21 | N22 | C23 | 115.5° | 120.2° |
| C21 | N22 | H42 | 122.2° | 119.9° |
| C21 | C25 | F26 | 110.3° | 109.4° |
| C21 | C25 | F27 | 112.3° | 109.4° |
| C21 | C25 | F28 | 112.6° | 109.5° |
| N22 | C23 | N24 | 129.1° | 132.3° |
| C23 | N22 | H42 | 122.2° | 119.9° |
| F26 | C25 | F27 | 108.4° | 109.5° |
| F26 | C25 | F28 | 107.0° | 109.5° |
| F27 | C25 | F28 | 106.0° | 109.5° |
| H39 | C13 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H29 | 180.0° | 179.7° |
| C1 | C2 | C3 | C13 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 2.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C13 | N14 | 175.5° | 90.0° |
| C1 | C2 | C13 | H39 | 56.0° | 150.0° |
| C1 | C2 | C13 | H38 | 65.0° | 30.0° |
| C1 | C2 | C3 | H30 | 177.9° | 180.0° |
| C2 | C1 | C6 | H32 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | C13 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.0° |
| C1 | C6 | C5 | H32 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 178.0° | 180.0° |
| C2 | C3 | C4 | H30 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.6° | 0.0° |
| C3 | C2 | C13 | N14 | 4.2° | 90.1° |
| C3 | C2 | C13 | H39 | 123.7° | 30.0° |
| C3 | C2 | C13 | H38 | 115.3° | 150.0° |
| C3 | C2 | C1 | H29 | 179.5° | 179.8° |
| C2 | C3 | C4 | H31 | 176.4° | 179.9° |
| C13 | C2 | C3 | C4 | 178.2° | 180.0° |
| C2 | C13 | N14 | H39 | 119.5° | 120.0° |
| C2 | C13 | N14 | H38 | 119.5° | 120.0° |
| C2 | C13 | N14 | C15 | 76.6° | 180.0° |
| C2 | C13 | H39 | H38 | 121.4° | 120.0° |
| C13 | C2 | C1 | H29 | 0.3° | 0.3° |
| C13 | C2 | C3 | H30 | 1.8° | 0.0° |
| C2 | C13 | N14 | H40 | 45.0° | 0.1° |
| C3 | C4 | C5 | H31 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.2° | 0.0° |
| C3 | C4 | C5 | C7 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 176.3° | 180.0° |
| C4 | C5 | C7 | C8 | 175.2° | 179.9° |
| C4 | C5 | C7 | C12 | 9.3° | 0.1° |
| C5 | C4 | C3 | H30 | 176.4° | 180.0° |
| C4 | C5 | C6 | H32 | 178.3° | 180.0° |
| C6 | C5 | C7 | C8 | 8.6° | 0.1° |
| C6 | C5 | C7 | C12 | 166.9° | 179.9° |
| C5 | C6 | C1 | H29 | 179.6° | 179.7° |
| C6 | C5 | C4 | H31 | 176.8° | 180.0° |
| C5 | C7 | C8 | C12 | 175.6° | 179.9° |
| C5 | C7 | C8 | C9 | 179.1° | 179.7° |
| C5 | C7 | C12 | C11 | 178.1° | 180.0° |
| C5 | C7 | C12 | H37 | 1.8° | 0.1° |
| C7 | C5 | C4 | H31 | 0.4° | 0.0° |
| C7 | C5 | C6 | H32 | 2.0° | 0.0° |
| C5 | C7 | C8 | H33 | 0.9° | 0.1° |
| C7 | C8 | C9 | H33 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 2.8° | 0.5° |
| C8 | C7 | C12 | C11 | 2.4° | 0.1° |
| C8 | C7 | C12 | H37 | 177.6° | 180.0° |
| C7 | C8 | C9 | H34 | 177.2° | 180.0° |
| C12 | C7 | C8 | C9 | 3.5° | 0.2° |
| C7 | C12 | C11 | C10 | 0.5° | 0.0° |
| C7 | C12 | C11 | H37 | 180.0° | 179.9° |
| C7 | C12 | C11 | H36 | 179.5° | 180.0° |
| C12 | C7 | C8 | H33 | 176.5° | 180.0° |
| C8 | C9 | C10 | H34 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.7° | 0.6° |
| C8 | C9 | C10 | H35 | 179.3° | 179.8° |
| C9 | C10 | C11 | H35 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C9 | C10 | C11 | H36 | 179.7° | 179.7° |
| C10 | C9 | C8 | H33 | 177.2° | 179.7° |
| C10 | C11 | C12 | H36 | 180.0° | 180.0° |
| C10 | C11 | C12 | H37 | 179.5° | 179.9° |
| C11 | C10 | C9 | H34 | 179.2° | 180.0° |
| C12 | C11 | C10 | H35 | 179.6° | 180.0° |
| C13 | N14 | C15 | H40 | 121.6° | 179.9° |
| C13 | N14 | C15 | N16 | 175.5° | 0.1° |
| C13 | N14 | C15 | N24 | 3.6° | 179.7° |
| N14 | C13 | H39 | H38 | 121.5° | 120.0° |
| N14 | C15 | N16 | N24 | 179.2° | 179.7° |
| N14 | C15 | N16 | N17 | 177.8° | 179.7° |
| N14 | C15 | N24 | C23 | 178.3° | 179.7° |
| C15 | N14 | C13 | H39 | 163.9° | 60.0° |
| C15 | N14 | C13 | H38 | 42.9° | 60.1° |
| C15 | N16 | N17 | C18 | 176.1° | 180.0° |
| C15 | N16 | N17 | C23 | 1.3° | 0.0° |
| N16 | C15 | N24 | C23 | 0.8° | 0.0° |
| N16 | C15 | N14 | H40 | 53.9° | 180.0° |
| N24 | C15 | N16 | N17 | 1.3° | 0.0° |
| C15 | N24 | C23 | N17 | 0.0° | 0.0° |
| C15 | N24 | C23 | N22 | 177.7° | 179.9° |
| N24 | C15 | N14 | H40 | 125.2° | 0.4° |
| N16 | N17 | C18 | C23 | 177.1° | 179.9° |
| N16 | N17 | C18 | O19 | 0.8° | 0.1° |
| N16 | N17 | C18 | C20 | 178.2° | 180.0° |
| N16 | N17 | C23 | N22 | 178.7° | 180.0° |
| N16 | N17 | C23 | N24 | 0.9° | 0.0° |
| N17 | C18 | O19 | C20 | 177.0° | 180.0° |
| N17 | C18 | C20 | C21 | 0.7° | 0.0° |
| C18 | N17 | C23 | N22 | 1.3° | 0.1° |
| C18 | N17 | C23 | N24 | 176.6° | 180.0° |
| N17 | C18 | C20 | H41 | 179.3° | 180.0° |
| C23 | N17 | C18 | O19 | 176.3° | 180.0° |
| C23 | N17 | C18 | C20 | 1.1° | 0.0° |
| N17 | C23 | N22 | C21 | 0.9° | 0.1° |
| N17 | C23 | N22 | N24 | 177.4° | 179.9° |
| N17 | C23 | N22 | H42 | 179.2° | 179.9° |
| O19 | C18 | C20 | C21 | 176.6° | 180.0° |
| O19 | C18 | C20 | H41 | 3.4° | 0.0° |
| C18 | C20 | C21 | H41 | 180.0° | 180.0° |
| C18 | C20 | C21 | N22 | 0.4° | 0.0° |
| C18 | C20 | C21 | C25 | 177.2° | 180.0° |
| C20 | C21 | N22 | C25 | 177.7° | 180.0° |
| C20 | C21 | N22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C25 | F26 | 4.4° | 0.0° |
| C20 | C21 | C25 | F27 | 125.4° | 120.0° |
| C20 | C21 | C25 | F28 | 115.1° | 120.0° |
| C20 | C21 | N22 | H42 | 179.6° | 180.0° |
| C21 | N22 | C23 | H42 | 180.0° | 180.0° |
| C21 | N22 | C23 | N24 | 176.6° | 180.0° |
| N22 | C21 | C25 | F26 | 177.8° | 180.0° |
| N22 | C21 | C25 | F27 | 56.7° | 60.0° |
| N22 | C21 | C25 | F28 | 62.8° | 60.0° |
| N22 | C21 | C20 | H41 | 179.6° | 180.0° |
| C25 | C21 | N22 | C23 | 177.3° | 180.0° |
| C21 | C25 | F26 | F27 | 123.3° | 120.0° |
| C21 | C25 | F26 | F28 | 122.7° | 120.0° |
| C21 | C25 | F27 | F28 | 123.3° | 120.0° |
| C25 | C21 | C20 | H41 | 2.8° | 0.0° |
| C25 | C21 | N22 | H42 | 2.7° | 0.0° |
| N24 | C23 | N22 | H42 | 3.4° | 0.0° |
| F26 | C25 | F27 | F28 | 114.6° | 120.1° |
| H35 | C10 | C11 | H36 | 0.4° | 0.1° |
| H35 | C10 | C9 | H34 | 0.7° | 0.3° |
| H36 | C11 | C12 | H37 | 0.5° | 0.0° |
| H39 | C13 | N14 | H40 | 74.5° | 119.9° |
| H38 | C13 | N14 | H40 | 164.5° | 120.0° |
| H29 | C1 | C6 | H32 | 0.4° | 0.3° |
| H30 | C3 | C4 | H31 | 3.6° | 0.0° |
| H33 | C8 | C9 | H34 | 2.8° | 0.2° |
