T50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| C2 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
| C2 | C17 | sing | 1.48Å | 1.53Å | Aromatic |
| N3 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.55Å | |
| C5 | C6 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | F1 | sing | 1.35Å | 1.31Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| C4A | H4A3 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | F2 | sing | 1.35Å | 1.31Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | F3 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | F4 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 108.3° | 107.2° |
| C2 | N1 | C10 | 126.6° | 126.4° |
| N1 | C2 | N3 | 110.7° | 109.8° |
| N1 | C2 | C17 | 128.7° | 125.1° |
| C8 | N1 | C10 | 125.1° | 126.4° |
| N1 | C8 | C7 | 132.5° | 133.9° |
| N1 | C8 | C9 | 106.0° | 106.2° |
| N1 | C10 | C11 | 112.6° | 109.5° |
| N1 | C10 | H101 | 111.1° | 109.5° |
| N1 | C10 | H102 | 111.0° | 109.5° |
| N3 | C2 | C17 | 120.5° | 125.1° |
| C2 | N3 | C9 | 110.0° | 109.6° |
| C2 | C17 | C18 | 121.9° | 120.1° |
| C2 | C17 | C22 | 119.4° | 120.2° |
| N3 | C9 | C4 | 132.9° | 133.4° |
| N3 | C9 | C8 | 104.9° | 107.2° |
| C5 | C4 | C9 | 117.3° | 119.8° |
| C5 | C4 | C4A | 121.0° | 120.1° |
| C4 | C5 | C6 | 121.1° | 120.5° |
| C4 | C5 | H5 | 118.8° | 119.7° |
| C9 | C4 | C4A | 121.7° | 120.1° |
| C4 | C9 | C8 | 122.1° | 119.4° |
| C4 | C4A | H4A1 | 121.0° | 109.4° |
| C4 | C4A | H4A2 | 108.1° | 109.5° |
| C4 | C4A | H4A3 | 108.1° | 109.5° |
| C6 | C5 | H5 | 120.1° | 119.8° |
| C5 | C6 | C7 | 120.2° | 120.5° |
| C5 | C6 | H6 | 120.7° | 119.7° |
| C7 | C6 | H6 | 119.1° | 119.7° |
| C6 | C7 | C8 | 117.8° | 119.8° |
| C6 | C7 | H7 | 120.9° | 120.1° |
| C8 | C7 | H7 | 121.3° | 120.0° |
| C7 | C8 | C9 | 121.5° | 119.9° |
| C18 | C17 | C22 | 118.7° | 119.7° |
| C17 | C18 | C19 | 121.6° | 119.8° |
| C17 | C18 | F1 | 119.2° | 120.1° |
| C17 | C22 | C21 | 121.7° | 119.8° |
| C17 | C22 | F2 | 118.1° | 120.1° |
| C19 | C18 | F1 | 119.3° | 120.1° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C18 | C19 | H19 | 119.1° | 119.9° |
| H4A1 | C4A | H4A2 | 108.1° | 109.5° |
| H4A1 | C4A | H4A3 | 108.0° | 109.4° |
| H4A2 | C4A | H4A3 | 101.8° | 109.5° |
| C20 | C19 | H19 | 121.3° | 119.9° |
| C19 | C20 | C21 | 119.5° | 120.3° |
| C19 | C20 | H20 | 120.3° | 119.9° |
| C21 | C20 | H20 | 120.2° | 119.8° |
| C20 | C21 | C22 | 119.0° | 120.2° |
| C20 | C21 | H21 | 120.7° | 119.9° |
| C22 | C21 | H21 | 120.3° | 119.9° |
| C21 | C22 | F2 | 120.2° | 120.1° |
| C11 | C10 | H101 | 111.1° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.4° |
| C10 | C11 | C12 | 123.1° | 120.0° |
| C10 | C11 | C16 | 117.6° | 120.0° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| C12 | C11 | C16 | 119.3° | 120.0° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | F3 | 120.2° | 120.0° |
| C11 | C16 | C15 | 121.2° | 120.0° |
| C11 | C16 | F4 | 118.5° | 120.1° |
| C13 | C12 | F3 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | H14 | 120.6° | 120.0° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | F4 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C10 | 179.8° | 180.0° |
| N1 | C2 | N3 | C17 | 179.9° | 179.9° |
| N1 | C2 | N3 | C9 | 0.2° | 0.2° |
| C2 | N1 | C8 | C7 | 179.0° | 180.0° |
| C2 | N1 | C8 | C9 | 1.0° | 0.2° |
| N1 | C2 | C17 | C18 | 120.3° | 56.3° |
| N1 | C2 | C17 | C22 | 60.4° | 124.0° |
| C2 | N1 | C10 | C11 | 101.8° | 92.4° |
| C2 | N1 | C10 | H101 | 132.9° | 27.6° |
| C2 | N1 | C10 | H102 | 23.4° | 147.6° |
| C8 | N1 | C2 | N3 | 0.7° | 0.0° |
| C8 | N1 | C2 | C17 | 179.1° | 180.0° |
| N1 | C8 | C9 | N3 | 0.8° | 0.4° |
| N1 | C8 | C9 | C4 | 179.1° | 179.6° |
| N1 | C8 | C7 | C6 | 179.4° | 180.0° |
| N1 | C8 | C7 | C9 | 180.0° | 179.7° |
| N1 | C8 | C7 | H7 | 0.6° | 0.1° |
| C8 | N1 | C10 | C11 | 77.9° | 87.6° |
| C8 | N1 | C10 | H101 | 47.4° | 152.4° |
| C8 | N1 | C10 | H102 | 156.8° | 32.4° |
| C10 | N1 | C2 | N3 | 179.1° | 180.0° |
| C10 | N1 | C2 | C17 | 1.1° | 0.0° |
| C10 | N1 | C8 | C7 | 1.2° | 0.0° |
| C10 | N1 | C8 | C9 | 178.8° | 179.7° |
| N1 | C10 | C11 | H101 | 125.3° | 120.0° |
| N1 | C10 | C11 | H102 | 125.2° | 120.0° |
| N1 | C10 | H101 | H102 | 116.9° | 120.0° |
| N1 | C10 | C11 | C12 | 72.0° | 90.3° |
| N1 | C10 | C11 | C16 | 108.8° | 90.0° |
| C2 | N3 | C9 | C4 | 179.5° | 179.5° |
| C2 | N3 | C9 | C8 | 0.4° | 0.4° |
| N3 | C2 | C17 | C18 | 59.9° | 123.7° |
| N3 | C2 | C17 | C22 | 119.4° | 56.0° |
| C17 | C2 | N3 | C9 | 179.7° | 179.7° |
| C2 | C17 | C18 | C22 | 179.3° | 179.7° |
| C2 | C17 | C18 | C19 | 178.8° | 179.8° |
| C2 | C17 | C18 | F1 | 1.4° | 0.3° |
| C2 | C17 | C22 | C21 | 178.6° | 180.0° |
| C2 | C17 | C22 | F2 | 1.7° | 0.0° |
| N3 | C9 | C4 | C5 | 179.7° | 179.6° |
| N3 | C9 | C4 | C8 | 179.9° | 179.0° |
| N3 | C9 | C4 | C4A | 0.3° | 0.7° |
| N3 | C9 | C8 | C7 | 179.1° | 179.9° |
| C5 | C4 | C9 | C4A | 180.0° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | C9 | C8 | 0.4° | 0.6° |
| C5 | C4 | C4A | H4A1 | 180.0° | 90.0° |
| C5 | C4 | C4A | H4A2 | 54.7° | 150.0° |
| C5 | C4 | C4A | H4A3 | 54.8° | 29.9° |
| C9 | C4 | C5 | C6 | 0.3° | 0.3° |
| C9 | C4 | C5 | H5 | 179.7° | 179.7° |
| C4 | C9 | C8 | C7 | 1.0° | 0.6° |
| C9 | C4 | C4A | H4A1 | 0.0° | 90.3° |
| C9 | C4 | C4A | H4A2 | 125.3° | 29.6° |
| C9 | C4 | C4A | H4A3 | 125.2° | 149.7° |
| C4A | C4 | C5 | C6 | 179.7° | 180.0° |
| C4A | C4 | C5 | H5 | 0.3° | 0.0° |
| C4A | C4 | C9 | C8 | 179.6° | 179.7° |
| C4 | C4A | H4A1 | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A3 | 125.2° | 120.0° |
| C4 | C4A | H4A2 | H4A3 | 113.7° | 120.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| H5 | C5 | C6 | C7 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.3° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.4° | 179.8° |
| C17 | C18 | C19 | F1 | 179.8° | 179.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C18 | C17 | C22 | C21 | 0.7° | 0.3° |
| C18 | C17 | C22 | F2 | 179.0° | 179.7° |
| C22 | C17 | C18 | C19 | 0.5° | 0.5° |
| C22 | C17 | C18 | F1 | 179.3° | 180.0° |
| C17 | C22 | C21 | C20 | 0.3° | 0.0° |
| C17 | C22 | C21 | F2 | 179.7° | 180.0° |
| C17 | C22 | C21 | H21 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.5° | 0.2° |
| C18 | C19 | C20 | H20 | 179.5° | 179.8° |
| F1 | C18 | C19 | C20 | 179.9° | 180.0° |
| F1 | C18 | C19 | H19 | 0.1° | 0.2° |
| H4A1 | C4A | H4A2 | H4A3 | 113.7° | 120.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 179.5° | 180.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | F2 | 179.4° | 180.0° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H21 | C21 | C22 | F2 | 0.6° | 0.0° |
| C11 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C11 | C12 | C16 | 179.2° | 179.7° |
| C10 | C11 | C12 | C13 | 179.1° | 179.7° |
| C10 | C11 | C12 | F3 | 0.9° | 0.3° |
| C10 | C11 | C16 | C15 | 179.0° | 180.0° |
| C10 | C11 | C16 | F4 | 1.2° | 0.0° |
| H101 | C10 | C11 | C12 | 162.7° | 149.7° |
| H101 | C10 | C11 | C16 | 16.5° | 30.0° |
| H102 | C10 | C11 | C12 | 53.2° | 29.7° |
| H102 | C10 | C11 | C16 | 125.9° | 150.0° |
| C11 | C12 | C13 | F3 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.4° | 0.6° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C12 | C11 | C16 | F4 | 179.6° | 179.7° |
| C16 | C11 | C12 | C13 | 0.1° | 0.6° |
| C16 | C11 | C12 | F3 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.0° | 0.1° |
| C11 | C16 | C15 | F4 | 179.9° | 180.0° |
| C11 | C16 | C15 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.6° | 0.2° |
| C12 | C13 | C14 | H14 | 179.4° | 179.7° |
| F3 | C12 | C13 | C14 | 179.6° | 180.0° |
| F3 | C12 | C13 | H13 | 0.4° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | C15 | 179.4° | 180.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | F4 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.6° | 180.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H15 | C15 | C16 | F4 | 0.2° | 0.1° |
