569
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| F1 | C11 | sing | 1.40Å | 1.35Å | |
| C4 | N1 | sing | 1.37Å | 1.36Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.52Å | 1.53Å | |
| C11 | F2 | sing | 1.40Å | 1.35Å | |
| N2 | C4 | doub | 1.30Å | 1.30Å | |
| N2 | C3 | sing | 1.47Å | 1.50Å | |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| C12 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C5 | sing | 1.51Å | 1.54Å | |
| F3 | C11 | sing | 1.40Å | 1.35Å | |
| N3 | C4 | sing | 1.37Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| F4 | C15 | sing | 1.35Å | 1.34Å | |
| N4 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C21 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C1 | H1B | 109.5° | 109.4° |
| C1 | N1 | C4 | 126.2° | 124.7° |
| C1 | N1 | C2 | 124.6° | 124.7° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| F1 | C11 | F2 | 107.8° | 109.5° |
| F1 | C11 | O2 | 111.3° | 109.4° |
| F1 | C11 | F3 | 109.8° | 109.5° |
| C4 | N1 | C2 | 109.1° | 110.7° |
| N1 | C4 | N2 | 114.6° | 112.8° |
| N1 | C4 | N3 | 120.8° | 123.6° |
| N1 | C2 | O1 | 127.6° | 127.5° |
| N1 | C2 | C3 | 106.6° | 105.1° |
| O1 | C2 | C3 | 125.8° | 127.5° |
| C2 | C3 | N2 | 101.9° | 103.9° |
| C2 | C3 | C12 | 110.2° | 110.8° |
| C2 | C3 | C5 | 111.3° | 110.3° |
| F2 | C11 | O2 | 108.2° | 109.5° |
| F2 | C11 | F3 | 108.5° | 109.5° |
| C4 | N2 | C3 | 107.5° | 107.5° |
| N2 | C4 | N3 | 124.5° | 123.6° |
| N2 | C3 | C12 | 109.4° | 110.5° |
| N2 | C3 | C5 | 112.4° | 110.5° |
| C8 | O2 | C11 | 117.4° | 117.1° |
| O2 | C8 | C7 | 114.8° | 120.1° |
| O2 | C8 | C9 | 126.0° | 120.0° |
| O2 | C11 | F3 | 111.2° | 109.4° |
| C12 | C3 | C5 | 111.2° | 110.6° |
| C3 | C12 | C17 | 117.5° | 119.9° |
| C3 | C12 | C13 | 123.6° | 119.9° |
| C3 | C5 | C6 | 121.0° | 120.0° |
| C3 | C5 | C10 | 121.1° | 119.9° |
| C4 | N3 | HN3 | 120.0° | 120.0° |
| C4 | N3 | HN3A | 120.0° | 120.0° |
| HN3 | N3 | HN3A | 120.0° | 120.0° |
| F4 | C15 | C14 | 118.0° | 120.1° |
| F4 | C15 | C16 | 119.9° | 120.0° |
| C19 | N4 | C20 | 114.9° | 121.0° |
| N4 | C19 | C18 | 124.8° | 118.9° |
| N4 | C19 | H19 | 117.6° | 120.6° |
| N4 | C20 | N5 | 126.8° | 122.0° |
| N4 | C20 | H20 | 116.6° | 119.0° |
| C6 | C5 | C10 | 117.9° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C5 | C10 | C9 | 121.2° | 120.1° |
| C5 | C10 | H10 | 119.4° | 120.0° |
| C20 | N5 | C21 | 115.2° | 120.9° |
| N5 | C20 | H20 | 116.6° | 119.0° |
| N5 | C21 | C18 | 124.4° | 119.0° |
| N5 | C21 | H21 | 117.8° | 120.5° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.6° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.1° |
| C7 | C8 | C9 | 119.2° | 119.9° |
| C8 | C9 | C10 | 120.2° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.1° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C17 | C12 | C13 | 118.9° | 120.2° |
| C12 | C17 | C16 | 122.1° | 119.9° |
| C12 | C17 | H17 | 118.9° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.3° |
| C12 | C13 | H13 | 120.0° | 119.8° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C13 | C14 | H14 | 120.1° | 119.9° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 122.2° | 119.9° |
| C15 | C16 | C18 | 123.0° | 120.2° |
| C15 | C16 | C17 | 117.0° | 119.7° |
| C18 | C16 | C17 | 120.0° | 120.1° |
| C16 | C18 | C19 | 122.5° | 121.0° |
| C16 | C18 | C21 | 123.6° | 120.9° |
| C16 | C17 | H17 | 118.9° | 120.1° |
| C19 | C18 | C21 | 113.9° | 118.1° |
| C18 | C19 | H19 | 117.6° | 120.5° |
| C18 | C21 | H21 | 117.8° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1B | 120.0° | 120.0° |
| N1 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | N1 | C4 | C2 | 179.6° | 179.8° |
| C1 | N1 | C2 | O1 | 1.2° | 0.1° |
| C1 | N1 | C2 | C3 | 179.8° | 180.0° |
| C1 | N1 | C4 | N2 | 176.9° | 179.8° |
| C1 | N1 | C4 | N3 | 4.3° | 0.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N1 | C4 | 180.0° | 90.3° |
| H1 | C1 | N1 | C2 | 0.4° | 90.0° |
| H1A | C1 | N1 | C4 | 60.0° | 29.8° |
| H1A | C1 | N1 | C2 | 119.6° | 150.0° |
| H1B | C1 | N1 | C4 | 60.0° | 149.7° |
| H1B | C1 | N1 | C2 | 120.4° | 30.1° |
| F1 | C11 | F2 | O2 | 120.4° | 120.0° |
| F1 | C11 | F2 | F3 | 118.8° | 120.0° |
| F1 | C11 | O2 | C8 | 48.5° | 60.0° |
| F1 | C11 | O2 | F3 | 122.7° | 120.0° |
| C4 | N1 | C2 | O1 | 179.2° | 179.7° |
| C4 | N1 | C2 | C3 | 0.6° | 0.2° |
| N1 | C4 | N2 | N3 | 178.8° | 179.6° |
| N1 | C4 | N2 | C3 | 4.7° | 0.4° |
| N1 | C4 | N3 | HN3 | 178.7° | 179.5° |
| N1 | C4 | N3 | HN3A | 1.3° | 0.5° |
| N1 | C2 | O1 | C3 | 178.3° | 179.9° |
| C2 | N1 | C4 | N2 | 3.4° | 0.4° |
| N1 | C2 | C3 | N2 | 1.9° | 0.0° |
| N1 | C2 | C3 | C12 | 118.0° | 118.7° |
| N1 | C2 | C3 | C5 | 118.1° | 118.5° |
| C2 | N1 | C4 | N3 | 175.4° | 180.0° |
| O1 | C2 | C3 | N2 | 176.7° | 180.0° |
| O1 | C2 | C3 | C12 | 60.6° | 61.2° |
| O1 | C2 | C3 | C5 | 63.3° | 61.5° |
| C2 | C3 | N2 | C4 | 3.9° | 0.3° |
| C2 | C3 | N2 | C12 | 116.7° | 118.9° |
| C2 | C3 | N2 | C5 | 119.2° | 118.3° |
| C2 | C3 | C12 | C5 | 123.9° | 122.6° |
| C2 | C3 | C5 | C6 | 150.0° | 50.1° |
| C2 | C3 | C5 | C10 | 30.1° | 130.2° |
| C2 | C3 | C12 | C17 | 65.7° | 130.8° |
| C2 | C3 | C12 | C13 | 114.0° | 48.9° |
| F2 | C11 | O2 | C8 | 69.7° | 180.0° |
| F2 | C11 | O2 | F3 | 119.1° | 120.0° |
| C4 | N2 | C3 | C12 | 120.6° | 118.7° |
| C4 | N2 | C3 | C5 | 115.4° | 118.6° |
| N2 | C4 | N3 | HN3 | 0.0° | 0.1° |
| N2 | C4 | N3 | HN3A | 180.0° | 179.9° |
| N2 | C3 | C12 | C5 | 124.8° | 122.7° |
| C3 | N2 | C4 | N3 | 174.1° | 180.0° |
| N2 | C3 | C5 | C6 | 36.4° | 164.5° |
| N2 | C3 | C5 | C10 | 143.7° | 15.8° |
| N2 | C3 | C12 | C17 | 45.6° | 16.2° |
| N2 | C3 | C12 | C13 | 134.6° | 163.6° |
| C8 | O2 | C11 | F3 | 171.2° | 60.0° |
| O2 | C8 | C7 | C6 | 179.9° | 180.0° |
| O2 | C8 | C7 | C9 | 179.9° | 179.9° |
| O2 | C8 | C7 | H7 | 0.1° | 0.1° |
| O2 | C8 | C9 | C10 | 179.8° | 179.8° |
| O2 | C8 | C9 | H9 | 0.2° | 0.0° |
| C11 | O2 | C8 | C7 | 93.8° | 180.0° |
| C11 | O2 | C8 | C9 | 86.1° | 0.0° |
| C12 | C3 | C5 | C6 | 86.6° | 72.8° |
| C12 | C3 | C5 | C10 | 93.2° | 106.9° |
| C3 | C12 | C17 | C13 | 179.7° | 179.7° |
| C3 | C12 | C13 | C14 | 179.9° | 180.0° |
| C3 | C12 | C13 | H13 | 0.1° | 0.1° |
| C3 | C12 | C17 | C16 | 179.9° | 179.7° |
| C3 | C12 | C17 | H17 | 0.2° | 0.3° |
| C3 | C5 | C6 | C10 | 179.9° | 179.7° |
| C3 | C5 | C6 | C7 | 180.0° | 180.0° |
| C3 | C5 | C6 | H6 | 0.0° | 0.1° |
| C3 | C5 | C10 | C9 | 179.9° | 179.7° |
| C3 | C5 | C10 | H10 | 0.1° | 0.0° |
| C5 | C3 | C12 | C17 | 170.4° | 106.6° |
| C5 | C3 | C12 | C13 | 9.9° | 73.7° |
| C4 | N3 | HN3 | HN3A | 180.0° | 180.0° |
| F4 | C15 | C14 | C13 | 179.8° | 180.0° |
| F4 | C15 | C14 | C16 | 179.8° | 179.9° |
| F4 | C15 | C14 | H14 | 0.3° | 0.1° |
| F4 | C15 | C16 | C18 | 0.1° | 0.1° |
| F4 | C15 | C16 | C17 | 179.8° | 179.8° |
| C19 | N4 | C20 | N5 | 0.0° | 0.0° |
| N4 | C19 | C18 | C16 | 179.9° | 180.0° |
| N4 | C19 | C18 | H19 | 180.0° | 179.9° |
| N4 | C19 | C18 | C21 | 0.0° | 0.1° |
| C19 | N4 | C20 | H20 | 180.0° | 179.9° |
| N4 | C20 | N5 | H20 | 180.0° | 180.0° |
| N4 | C20 | N5 | C21 | 0.1° | 0.0° |
| C20 | N4 | C19 | C18 | 0.0° | 0.1° |
| C20 | N4 | C19 | H19 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C10 | H10 | 179.9° | 179.7° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| C20 | N5 | C21 | C18 | 0.1° | 0.0° |
| C20 | N5 | C21 | H21 | 179.9° | 180.0° |
| N5 | C21 | C18 | C16 | 180.0° | 180.0° |
| N5 | C21 | C18 | C19 | 0.1° | 0.0° |
| N5 | C21 | C18 | H21 | 180.0° | 180.0° |
| C21 | N5 | C20 | H20 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.1° |
| H6 | C6 | C7 | C8 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| H9 | C9 | C10 | H10 | 0.0° | 0.0° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C17 | C16 | C15 | 0.1° | 0.6° |
| C12 | C17 | C16 | C18 | 180.0° | 179.7° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | C17 | H17 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| C15 | C16 | C18 | C17 | 179.9° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C18 | C19 | 128.7° | 130.0° |
| C15 | C16 | C18 | C21 | 51.4° | 50.0° |
| C18 | C16 | C17 | H17 | 0.0° | 0.3° |
| C16 | C18 | C19 | C21 | 179.9° | 180.0° |
| C16 | C18 | C19 | H19 | 0.0° | 0.0° |
| C16 | C18 | C21 | H21 | 0.0° | 0.0° |
| C17 | C16 | C18 | C19 | 51.4° | 49.7° |
| C17 | C16 | C18 | C21 | 128.5° | 130.3° |
| C19 | C18 | C21 | H21 | 179.9° | 179.9° |
| C21 | C18 | C19 | H19 | 179.9° | 180.0° |
