548
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| F1 | C18 | sing | 1.40Å | 1.36Å | |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| F2 | C18 | sing | 1.40Å | 1.36Å | |
| C7 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| F3 | C18 | sing | 1.40Å | 1.36Å | |
| C10 | N3 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | N4 | sing | 1.36Å | 1.42Å | Aromatic |
| N4 | C16 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.48Å | 1.46Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C19 | sing | 1.51Å | 1.48Å | |
| C9 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.3° | 120.5° |
| C1 | C2 | C6 | 122.6° | 120.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| F1 | C18 | F2 | 105.9° | 109.4° |
| F1 | C18 | F3 | 106.1° | 109.5° |
| F1 | C18 | C12 | 112.4° | 109.5° |
| C3 | N1 | C4 | 117.0° | 122.0° |
| N1 | C3 | C2 | 124.3° | 120.9° |
| N1 | C3 | H3 | 117.8° | 119.5° |
| N1 | C4 | C5 | 123.6° | 120.9° |
| N1 | C4 | H4 | 118.2° | 119.5° |
| CL1 | C14 | C13 | 117.5° | 120.0° |
| CL1 | C14 | C15 | 121.3° | 120.1° |
| C3 | C2 | C6 | 117.1° | 119.0° |
| C2 | C3 | H3 | 117.8° | 119.5° |
| C2 | C6 | C5 | 119.5° | 118.1° |
| C2 | C6 | C7 | 121.8° | 120.9° |
| F2 | C18 | F3 | 106.0° | 109.4° |
| F2 | C18 | C12 | 113.6° | 109.5° |
| C7 | N2 | C8 | 106.9° | 109.9° |
| N2 | C7 | N3 | 110.5° | 108.9° |
| N2 | C7 | C6 | 122.1° | 125.5° |
| N2 | C8 | C9 | 110.0° | 107.9° |
| N2 | C8 | C19 | 119.2° | 126.1° |
| F3 | C18 | C12 | 112.2° | 109.5° |
| C10 | N3 | C7 | 133.0° | 134.2° |
| C10 | N3 | C9 | 120.4° | 118.8° |
| N3 | C10 | C11 | 123.6° | 121.0° |
| N3 | C10 | C15 | 116.0° | 119.1° |
| C7 | N3 | C9 | 106.7° | 107.0° |
| N3 | C7 | C6 | 127.4° | 125.5° |
| N3 | C9 | C8 | 105.9° | 106.3° |
| N3 | C9 | C16 | 120.3° | 119.7° |
| C5 | C4 | H4 | 118.2° | 119.5° |
| C4 | C5 | C6 | 118.5° | 119.0° |
| C4 | C5 | H5 | 120.8° | 120.5° |
| C15 | N4 | C16 | 120.2° | 121.4° |
| N4 | C15 | C10 | 122.5° | 120.3° |
| N4 | C15 | C14 | 119.3° | 120.4° |
| N4 | C16 | C9 | 120.7° | 120.8° |
| N4 | C16 | C17 | 118.4° | 119.6° |
| C6 | C5 | H5 | 120.8° | 120.5° |
| C5 | C6 | C7 | 118.7° | 121.0° |
| C9 | C8 | C19 | 130.7° | 126.0° |
| C8 | C9 | C16 | 133.8° | 133.9° |
| C8 | C19 | H19 | 109.5° | 109.4° |
| C8 | C19 | H19A | 109.5° | 109.5° |
| C8 | C19 | H19B | 109.5° | 109.5° |
| C9 | C16 | C17 | 120.9° | 119.6° |
| C11 | C10 | C15 | 120.4° | 119.9° |
| C10 | C11 | C12 | 120.8° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C15 | C14 | 118.3° | 119.3° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C18 | 119.8° | 119.8° |
| C11 | C12 | C13 | 119.0° | 120.4° |
| C18 | C12 | C13 | 120.9° | 119.8° |
| C12 | C13 | C14 | 120.4° | 120.5° |
| C12 | C13 | H13 | 119.8° | 119.7° |
| C14 | C13 | H13 | 119.8° | 119.8° |
| C13 | C14 | C15 | 121.2° | 119.9° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.1° |
| C1 | C2 | C6 | C5 | 180.0° | 180.0° |
| C1 | C2 | C6 | C7 | 0.0° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 90.0° | 90.1° |
| H1 | C1 | C2 | C6 | 90.0° | 90.0° |
| H1A | C1 | C2 | C3 | 150.0° | 150.0° |
| H1A | C1 | C2 | C6 | 30.0° | 30.0° |
| H1B | C1 | C2 | C3 | 30.0° | 30.0° |
| H1B | C1 | C2 | C6 | 150.0° | 150.0° |
| F1 | C18 | F2 | F3 | 112.4° | 120.0° |
| F1 | C18 | F2 | C12 | 123.9° | 120.0° |
| F1 | C18 | F3 | C12 | 123.1° | 120.0° |
| F1 | C18 | C12 | C11 | 35.9° | 89.9° |
| F1 | C18 | C12 | C13 | 137.2° | 90.0° |
| N1 | C3 | C2 | H3 | 180.0° | 180.0° |
| N1 | C3 | C2 | C6 | 0.0° | 0.0° |
| C3 | N1 | C4 | C5 | 0.0° | 0.1° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 0.0° | 0.0° |
| C4 | N1 | C3 | H3 | 179.9° | 179.9° |
| N1 | C4 | C5 | H4 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 0.0° | 0.1° |
| N1 | C4 | C5 | H5 | 180.0° | 180.0° |
| CL1 | C14 | C15 | N4 | 0.0° | 0.0° |
| CL1 | C14 | C15 | C10 | 180.0° | 180.0° |
| CL1 | C14 | C13 | C12 | 179.9° | 180.0° |
| CL1 | C14 | C13 | C15 | 180.0° | 180.0° |
| CL1 | C14 | C13 | H13 | 0.1° | 0.1° |
| C3 | C2 | C6 | C5 | 0.0° | 0.0° |
| C3 | C2 | C6 | C7 | 180.0° | 180.0° |
| C2 | C6 | C7 | N2 | 109.0° | 88.7° |
| C6 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C6 | C7 | N3 | 71.0° | 91.3° |
| C2 | C6 | C5 | C4 | 0.0° | 0.0° |
| C2 | C6 | C5 | C7 | 180.0° | 180.0° |
| C2 | C6 | C5 | H5 | 180.0° | 179.9° |
| F2 | C18 | F3 | C12 | 124.6° | 120.0° |
| F2 | C18 | C12 | C11 | 156.2° | 30.0° |
| F2 | C18 | C12 | C13 | 17.0° | 150.0° |
| N2 | C7 | N3 | C10 | 179.9° | 180.0° |
| N2 | C7 | N3 | C6 | 180.0° | 180.0° |
| N2 | C7 | N3 | C9 | 0.0° | 0.0° |
| N2 | C7 | C6 | C5 | 71.0° | 91.4° |
| C7 | N2 | C8 | C9 | 0.0° | 0.0° |
| C7 | N2 | C8 | C19 | 180.0° | 180.0° |
| C8 | N2 | C7 | N3 | 0.0° | 0.0° |
| N2 | C8 | C9 | N3 | 0.0° | 0.0° |
| C8 | N2 | C7 | C6 | 180.0° | 180.0° |
| N2 | C8 | C9 | C19 | 180.0° | 179.9° |
| N2 | C8 | C9 | C16 | 180.0° | 180.0° |
| N2 | C8 | C19 | H19 | 0.0° | 90.1° |
| N2 | C8 | C19 | H19A | 120.0° | 149.9° |
| N2 | C8 | C19 | H19B | 120.0° | 29.9° |
| F3 | C18 | C12 | C11 | 83.6° | 150.0° |
| F3 | C18 | C12 | C13 | 103.3° | 30.0° |
| C10 | N3 | C7 | C9 | 179.9° | 180.0° |
| N3 | C10 | C15 | N4 | 0.0° | 0.0° |
| C10 | N3 | C7 | C6 | 0.1° | 0.0° |
| C10 | N3 | C9 | C8 | 180.0° | 180.0° |
| C10 | N3 | C9 | C16 | 0.1° | 0.0° |
| N3 | C10 | C11 | C15 | 180.0° | 179.9° |
| N3 | C10 | C11 | C12 | 180.0° | 180.0° |
| N3 | C10 | C11 | H11 | 0.1° | 0.1° |
| N3 | C10 | C15 | C14 | 179.9° | 179.9° |
| N3 | C7 | C6 | C5 | 109.0° | 88.6° |
| C7 | N3 | C9 | C8 | 0.0° | 0.0° |
| C7 | N3 | C9 | C16 | 180.0° | 180.0° |
| C7 | N3 | C10 | C11 | 0.0° | 0.1° |
| C7 | N3 | C10 | C15 | 180.0° | 180.0° |
| N3 | C9 | C16 | N4 | 0.0° | 0.1° |
| C9 | N3 | C7 | C6 | 180.0° | 180.0° |
| N3 | C9 | C8 | C16 | 180.0° | 180.0° |
| N3 | C9 | C8 | C19 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 180.0° | 180.0° |
| C9 | N3 | C10 | C15 | 0.1° | 0.0° |
| N3 | C9 | C16 | C17 | 180.0° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.2° |
| C15 | N4 | C16 | C9 | 0.0° | 0.1° |
| N4 | C15 | C10 | C11 | 180.0° | 180.0° |
| N4 | C15 | C10 | C14 | 180.0° | 180.0° |
| N4 | C15 | C14 | C13 | 180.0° | 180.0° |
| C15 | N4 | C16 | C17 | 180.0° | 180.0° |
| N4 | C16 | C9 | C8 | 180.0° | 179.9° |
| N4 | C16 | C9 | C17 | 180.0° | 179.9° |
| C16 | N4 | C15 | C10 | 0.0° | 0.0° |
| C16 | N4 | C15 | C14 | 180.0° | 180.0° |
| N4 | C16 | C17 | H17 | 0.0° | 0.1° |
| N4 | C16 | C17 | H17A | 120.0° | 120.0° |
| N4 | C16 | C17 | H17B | 120.0° | 120.0° |
| H5 | C5 | C6 | C7 | 0.0° | 0.1° |
| C8 | C9 | C16 | C17 | 0.0° | 0.1° |
| C9 | C8 | C19 | H19 | 180.0° | 90.0° |
| C9 | C8 | C19 | H19A | 60.0° | 30.0° |
| C9 | C8 | C19 | H19B | 60.0° | 150.0° |
| C19 | C8 | C9 | C16 | 0.0° | 0.1° |
| C8 | C19 | H19 | H19A | 120.0° | 120.0° |
| C8 | C19 | H19 | H19B | 120.0° | 120.0° |
| C8 | C19 | H19A | H19B | 120.0° | 120.0° |
| C9 | C16 | C17 | H17 | 180.0° | 179.9° |
| C9 | C16 | C17 | H17A | 60.0° | 59.8° |
| C9 | C16 | C17 | H17B | 60.0° | 60.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C18 | 173.3° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C11 | C12 | C18 | C13 | 173.1° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C18 | 6.7° | 0.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| C18 | C12 | C13 | C14 | 173.2° | 180.0° |
| C18 | C12 | C13 | H13 | 6.9° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.9° |
| C16 | C17 | H17 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 119.9° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
