2T1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| C13 | N3 | sing | 1.39Å | 1.41Å | |
| N3 | C14 | sing | 1.35Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | C11 | sing | 1.53Å | 1.52Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C15 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C15 | sing | 1.47Å | 1.50Å | |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O2 | C21 | doub | 1.22Å | 1.25Å | |
| C21 | O3 | sing | 1.35Å | 1.25Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C16 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | O1 | doub | 1.22Å | 1.21Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C12 | sing | 1.40Å | 1.32Å | |
| C12 | F2 | sing | 1.40Å | 1.32Å | |
| C12 | F3 | sing | 1.40Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C14 | 123.2° | 120.6° |
| C9 | N1 | C10 | 115.9° | 118.7° |
| N1 | C9 | C8 | 105.6° | 108.8° |
| N1 | C9 | H9 | 110.8° | 109.9° |
| N1 | C9 | H9A | 111.6° | 109.3° |
| C14 | N1 | C10 | 120.9° | 120.6° |
| N1 | C14 | N3 | 119.1° | 120.0° |
| N1 | C14 | O1 | 118.9° | 120.0° |
| N1 | C10 | C11 | 103.6° | 108.8° |
| N1 | C10 | H10 | 111.5° | 109.6° |
| N1 | C10 | H10A | 112.7° | 109.6° |
| C13 | N3 | C14 | 123.4° | 120.0° |
| C13 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C13 | C15 | 120.6° | 120.1° |
| N3 | C13 | C17 | 120.3° | 120.2° |
| C14 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C14 | O1 | 122.0° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | C12 | 122.0° | 120.0° |
| C4 | C3 | C7 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C5 | C4 | C12 | 118.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | C12 | F1 | 107.6° | 109.5° |
| C4 | C12 | F2 | 112.2° | 109.5° |
| C4 | C12 | F3 | 110.4° | 109.5° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C8 | C7 | C3 | 110.7° | 109.6° |
| C8 | C7 | C11 | 109.3° | 109.8° |
| C8 | C7 | H7 | 108.6° | 109.0° |
| C7 | C8 | C9 | 110.0° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| C7 | C8 | H8A | 109.2° | 109.5° |
| C3 | C7 | C11 | 109.1° | 109.4° |
| C3 | C7 | H7 | 108.9° | 109.5° |
| C7 | C3 | C2 | 119.5° | 120.0° |
| C11 | C7 | H7 | 110.2° | 109.5° |
| C7 | C11 | C10 | 109.3° | 109.3° |
| C7 | C11 | H11 | 109.5° | 109.5° |
| C7 | C11 | H11A | 109.6° | 109.5° |
| C9 | C8 | H8 | 109.3° | 109.8° |
| C9 | C8 | H8A | 109.2° | 109.0° |
| C8 | C9 | H9 | 110.8° | 109.6° |
| C8 | C9 | H9A | 111.6° | 109.5° |
| H8 | C8 | H8A | 109.8° | 109.5° |
| C11 | C10 | H10 | 111.5° | 109.6° |
| C11 | C10 | H10A | 112.7° | 109.6° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H11A | 109.6° | 109.5° |
| H10 | C10 | H10A | 105.0° | 109.6° |
| C15 | C13 | C17 | 119.1° | 119.7° |
| C13 | C15 | C21 | 121.4° | 120.2° |
| C13 | C15 | C16 | 120.2° | 119.5° |
| C13 | C17 | C18 | 120.8° | 120.0° |
| C13 | C17 | H17 | 119.6° | 120.0° |
| C21 | C15 | C16 | 118.3° | 120.2° |
| C15 | C21 | O2 | 118.0° | 120.0° |
| C15 | C21 | O3 | 119.6° | 120.0° |
| C15 | C16 | C19 | 120.3° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.5° |
| C17 | C18 | H18 | 120.2° | 119.8° |
| O2 | C21 | O3 | 122.5° | 120.0° |
| C21 | O3 | HO3 | 109.5° | 117.0° |
| C19 | C16 | H16 | 119.9° | 120.0° |
| C16 | C19 | C18 | 119.9° | 120.3° |
| C16 | C19 | H19 | 120.0° | 119.9° |
| C18 | C19 | H19 | 120.0° | 119.8° |
| C19 | C18 | H18 | 120.2° | 119.8° |
| H11 | C11 | H11A | 109.4° | 109.6° |
| H9 | C9 | H9A | 106.5° | 109.7° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| F1 | C12 | F2 | 108.9° | 109.5° |
| F1 | C12 | F3 | 109.1° | 109.4° |
| F2 | C12 | F3 | 108.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | C14 | C10 | 179.5° | 179.6° |
| C9 | N1 | C14 | N3 | 0.5° | 4.8° |
| N1 | C9 | C8 | C7 | 56.0° | 54.3° |
| N1 | C9 | C8 | H9 | 120.0° | 120.1° |
| N1 | C9 | C8 | H9A | 121.5° | 119.4° |
| N1 | C9 | C8 | H8 | 175.9° | 174.5° |
| N1 | C9 | C8 | H8A | 63.9° | 65.5° |
| C9 | N1 | C10 | C11 | 67.3° | 53.9° |
| C9 | N1 | C10 | H10 | 52.7° | 65.9° |
| C9 | N1 | C10 | H10A | 170.5° | 173.8° |
| C9 | N1 | C14 | O1 | 179.7° | 175.2° |
| N1 | C9 | H9 | H9A | 121.6° | 120.3° |
| N1 | C14 | N3 | C13 | 179.7° | 175.1° |
| N1 | C14 | N3 | O1 | 179.2° | 180.0° |
| N1 | C14 | N3 | HN3 | 0.3° | 5.0° |
| C14 | N1 | C9 | C8 | 114.6° | 126.7° |
| C14 | N1 | C10 | C11 | 112.2° | 126.4° |
| C14 | N1 | C10 | H10 | 127.8° | 113.8° |
| C14 | N1 | C10 | H10A | 9.9° | 6.6° |
| C14 | N1 | C9 | H9 | 5.4° | 6.8° |
| C14 | N1 | C9 | H9A | 123.9° | 113.7° |
| C10 | N1 | C14 | N3 | 180.0° | 174.8° |
| N1 | C10 | C11 | C7 | 61.5° | 54.6° |
| C10 | N1 | C9 | C8 | 64.9° | 53.6° |
| N1 | C10 | C11 | H10 | 120.0° | 119.8° |
| N1 | C10 | C11 | H10A | 122.1° | 119.8° |
| N1 | C10 | H10 | H10A | 122.4° | 120.3° |
| C10 | N1 | C14 | O1 | 0.8° | 5.2° |
| N1 | C10 | C11 | H11 | 58.5° | 65.3° |
| N1 | C10 | C11 | H11A | 178.4° | 174.6° |
| C10 | N1 | C9 | H9 | 175.1° | 173.6° |
| C10 | N1 | C9 | H9A | 56.5° | 65.9° |
| C13 | N3 | C14 | HN3 | 180.0° | 179.9° |
| N3 | C13 | C15 | C17 | 178.7° | 179.7° |
| N3 | C13 | C15 | C21 | 1.1° | 0.0° |
| N3 | C13 | C15 | C16 | 179.4° | 180.0° |
| N3 | C13 | C17 | C18 | 179.5° | 180.0° |
| N3 | C13 | C17 | H17 | 0.5° | 0.0° |
| C13 | N3 | C14 | O1 | 1.1° | 4.9° |
| C14 | N3 | C13 | C15 | 156.7° | 145.8° |
| C14 | N3 | C13 | C17 | 24.7° | 34.4° |
| HN3 | N3 | C13 | C15 | 23.3° | 34.2° |
| HN3 | N3 | C13 | C17 | 155.3° | 145.5° |
| HN3 | N3 | C14 | O1 | 178.9° | 175.0° |
| C3 | C4 | C5 | C12 | 179.2° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.6° | 179.7° |
| C4 | C3 | C7 | C8 | 139.6° | 119.5° |
| C4 | C3 | C7 | C2 | 179.8° | 179.9° |
| C4 | C3 | C7 | C11 | 100.0° | 120.0° |
| C4 | C3 | C7 | H7 | 20.3° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C12 | F1 | 111.5° | 60.3° |
| C3 | C4 | C12 | F2 | 8.4° | 179.7° |
| C3 | C4 | C12 | F3 | 129.5° | 59.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | C7 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.3° | 0.3° |
| C5 | C4 | C12 | F1 | 67.7° | 120.0° |
| C5 | C4 | C12 | F2 | 172.5° | 0.0° |
| C5 | C4 | C12 | F3 | 51.4° | 120.0° |
| C12 | C4 | C5 | C6 | 179.6° | 180.0° |
| C12 | C4 | C5 | H5 | 0.4° | 0.1° |
| C12 | C4 | C3 | C7 | 0.8° | 0.0° |
| C12 | C4 | C3 | C2 | 179.4° | 179.9° |
| C4 | C12 | F1 | F2 | 121.9° | 120.0° |
| C4 | C12 | F1 | F3 | 119.8° | 120.0° |
| C4 | C12 | F2 | F3 | 122.2° | 120.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| H5 | C5 | C6 | C1 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| H6 | C6 | C1 | C2 | 179.8° | 179.8° |
| H6 | C6 | C1 | H1 | 0.2° | 0.1° |
| C8 | C7 | C3 | C11 | 120.3° | 120.4° |
| C8 | C7 | C3 | H7 | 119.3° | 119.6° |
| C8 | C7 | C11 | H7 | 119.4° | 119.6° |
| C7 | C8 | C9 | H8 | 120.0° | 120.3° |
| C7 | C8 | C9 | H8A | 119.8° | 119.8° |
| C7 | C8 | H8 | H8A | 119.8° | 120.0° |
| C8 | C7 | C11 | C10 | 60.6° | 61.0° |
| C8 | C7 | C11 | H11 | 59.4° | 59.0° |
| C8 | C7 | C11 | H11A | 179.3° | 179.1° |
| C7 | C8 | C9 | H9 | 176.0° | 174.4° |
| C7 | C8 | C9 | H9A | 65.5° | 65.2° |
| C8 | C7 | C3 | C2 | 40.6° | 60.4° |
| C3 | C7 | C11 | H7 | 119.5° | 120.0° |
| C3 | C7 | C8 | C9 | 177.5° | 178.9° |
| C3 | C7 | C8 | H8 | 62.5° | 58.4° |
| C3 | C7 | C8 | H8A | 57.7° | 61.6° |
| C3 | C7 | C11 | C10 | 178.3° | 178.7° |
| C3 | C7 | C11 | H11 | 61.8° | 61.4° |
| C3 | C7 | C11 | H11A | 58.2° | 58.7° |
| C7 | C3 | C2 | C1 | 179.9° | 180.0° |
| C7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C11 | C7 | C8 | C9 | 57.3° | 60.8° |
| C11 | C7 | C8 | H8 | 177.4° | 178.6° |
| C11 | C7 | C8 | H8A | 62.4° | 58.6° |
| C7 | C11 | C10 | H11 | 120.0° | 119.9° |
| C7 | C11 | C10 | H11A | 120.1° | 119.9° |
| C7 | C11 | C10 | H10 | 58.5° | 65.2° |
| C7 | C11 | C10 | H10A | 176.3° | 174.5° |
| C7 | C11 | H11 | H11A | 120.1° | 120.0° |
| C11 | C7 | C3 | C2 | 79.7° | 60.1° |
| H7 | C7 | C8 | C9 | 63.0° | 59.1° |
| H7 | C7 | C8 | H8 | 57.0° | 61.4° |
| H7 | C7 | C8 | H8A | 177.2° | 178.5° |
| H7 | C7 | C11 | C10 | 58.8° | 58.7° |
| H7 | C7 | C11 | H11 | 178.7° | 178.6° |
| H7 | C7 | C11 | H11A | 61.3° | 61.3° |
| H7 | C7 | C3 | C2 | 160.0° | 179.9° |
| C9 | C8 | H8 | H8A | 119.8° | 119.6° |
| C8 | C9 | H9 | H9A | 121.6° | 120.3° |
| H8 | C8 | C9 | H9 | 64.0° | 65.3° |
| H8 | C8 | C9 | H9A | 54.5° | 55.1° |
| H8A | C8 | C9 | H9 | 56.2° | 54.6° |
| H8A | C8 | C9 | H9A | 174.7° | 175.1° |
| C11 | C10 | H10 | H10A | 122.4° | 120.4° |
| C10 | C11 | H11 | H11A | 120.1° | 120.2° |
| H10 | C10 | C11 | H11 | 178.5° | 174.9° |
| H10 | C10 | C11 | H11A | 61.6° | 54.7° |
| H10A | C10 | C11 | H11 | 63.7° | 54.6° |
| H10A | C10 | C11 | H11A | 56.3° | 65.6° |
| C13 | C15 | C21 | C16 | 179.6° | 180.0° |
| C15 | C13 | C17 | C18 | 0.8° | 0.2° |
| C15 | C13 | C17 | H17 | 179.2° | 179.7° |
| C13 | C15 | C21 | O2 | 176.6° | 5.2° |
| C13 | C15 | C21 | O3 | 3.5° | 174.8° |
| C13 | C15 | C16 | C19 | 0.3° | 0.0° |
| C13 | C15 | C16 | H16 | 179.7° | 180.0° |
| C17 | C13 | C15 | C21 | 179.7° | 179.8° |
| C17 | C13 | C15 | C16 | 0.7° | 0.3° |
| C13 | C17 | C18 | H17 | 180.0° | 179.9° |
| C13 | C17 | C18 | C19 | 0.6° | 0.0° |
| C13 | C17 | C18 | H18 | 179.5° | 179.7° |
| C15 | C21 | O2 | O3 | 179.9° | 179.9° |
| C15 | C21 | O3 | HO3 | 179.9° | 180.0° |
| C21 | C15 | C16 | C19 | 179.9° | 180.0° |
| C21 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C15 | C21 | O2 | 3.8° | 174.8° |
| C16 | C15 | C21 | O3 | 176.0° | 5.2° |
| C15 | C16 | C19 | H16 | 180.0° | 180.0° |
| C15 | C16 | C19 | C18 | 0.1° | 0.2° |
| C15 | C16 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C16 | 0.2° | 0.3° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 179.9° |
| H17 | C17 | C18 | C19 | 179.4° | 180.0° |
| H17 | C17 | C18 | H18 | 0.5° | 0.4° |
| O2 | C21 | O3 | HO3 | 0.0° | 0.1° |
| C16 | C19 | C18 | H19 | 180.0° | 179.8° |
| C16 | C19 | C18 | H18 | 179.9° | 180.0° |
| H16 | C16 | C19 | C18 | 179.9° | 179.8° |
| H16 | C16 | C19 | H19 | 0.0° | 0.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.2° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| F1 | C12 | F2 | F3 | 118.7° | 120.0° |
