06Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C18 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.31Å | 1.38Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.32Å | |
| C2 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.47Å | |
| C4 | S13 | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | O12 | doub | 1.22Å | 1.26Å | |
| C6 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.76Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.38Å | |
| N15 | C16 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.46Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.47Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.46Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.45Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| 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) |
| F | C18 | C17 | 117.8° | 120.0° |
| F | C18 | C19 | 119.5° | 120.0° |
| C2 | N1 | C14 | 110.4° | 117.3° |
| N1 | C2 | N3 | 119.3° | 123.2° |
| N1 | C2 | C4 | 117.2° | 113.6° |
| N1 | C14 | S13 | 115.5° | 110.8° |
| N1 | C14 | N15 | 119.6° | 124.6° |
| N3 | C2 | C4 | 123.5° | 123.2° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.5° | 120.0° |
| C2 | C4 | C5 | 125.6° | 126.2° |
| C2 | C4 | S13 | 107.1° | 107.7° |
| C5 | C4 | S13 | 127.3° | 126.2° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C4 | C5 | O12 | 120.7° | 120.0° |
| C4 | S13 | C14 | 89.8° | 90.6° |
| C6 | C5 | O12 | 117.9° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.2° |
| C5 | C6 | C11 | 119.9° | 120.1° |
| C7 | C6 | C11 | 119.0° | 119.7° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C6 | C11 | C10 | 119.8° | 119.8° |
| C6 | C11 | H11 | 120.1° | 120.1° |
| C7 | C8 | C9 | 119.4° | 120.1° |
| C8 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | H8 | 120.3° | 119.9° |
| C8 | C9 | C10 | 120.3° | 120.3° |
| C9 | C8 | H8 | 120.3° | 120.0° |
| C8 | C9 | H9 | 119.8° | 119.8° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| S13 | C14 | N15 | 124.9° | 124.5° |
| C14 | N15 | C16 | 134.0° | 119.9° |
| C14 | N15 | HN15 | 113.0° | 120.1° |
| N15 | C16 | C17 | 122.2° | 120.1° |
| N15 | C16 | C21 | 118.7° | 120.1° |
| C16 | N15 | HN15 | 113.0° | 120.0° |
| C17 | C16 | C21 | 119.1° | 119.9° |
| C16 | C17 | C18 | 118.8° | 119.9° |
| C16 | C17 | H17 | 120.6° | 120.0° |
| C16 | C21 | C20 | 120.7° | 120.0° |
| C16 | C21 | H21 | 119.6° | 120.1° |
| C17 | C18 | C19 | 122.7° | 120.0° |
| C18 | C17 | H17 | 120.6° | 120.1° |
| C18 | C19 | C20 | 118.3° | 120.1° |
| C18 | C19 | H19 | 120.8° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C20 | C19 | H19 | 120.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.6° | 119.9° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C18 | C17 | C16 | 179.8° | 180.0° |
| F | C18 | C17 | C19 | 179.9° | 180.0° |
| F | C18 | C19 | C20 | 179.9° | 180.0° |
| F | C18 | C17 | H17 | 0.2° | 0.0° |
| F | C18 | C19 | H19 | 0.1° | 0.0° |
| N1 | C2 | N3 | C4 | 178.9° | 179.9° |
| N1 | C2 | C4 | C5 | 178.6° | 180.0° |
| N1 | C2 | C4 | S13 | 0.8° | 0.1° |
| C2 | N1 | C14 | S13 | 0.6° | 0.0° |
| C2 | N1 | C14 | N15 | 178.8° | 179.9° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.1° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| C14 | N1 | C2 | N3 | 179.1° | 179.9° |
| C14 | N1 | C2 | C4 | 0.1° | 0.0° |
| N1 | C14 | S13 | C4 | 0.9° | 0.0° |
| N1 | C14 | S13 | N15 | 179.4° | 179.9° |
| N1 | C14 | N15 | C16 | 179.1° | 2.8° |
| N1 | C14 | N15 | HN15 | 0.9° | 177.1° |
| N3 | C2 | C4 | C5 | 0.3° | 0.1° |
| N3 | C2 | C4 | S13 | 179.7° | 180.0° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| C2 | C4 | C5 | S13 | 179.3° | 179.9° |
| C2 | C4 | C5 | C6 | 177.4° | 172.3° |
| C2 | C4 | C5 | O12 | 0.8° | 7.8° |
| C2 | C4 | S13 | C14 | 0.9° | 0.1° |
| C4 | C2 | N3 | HN3 | 178.9° | 179.9° |
| C4 | C2 | N3 | HN3A | 61.1° | 0.1° |
| C4 | C5 | C6 | O12 | 178.2° | 180.0° |
| C4 | C5 | C6 | C7 | 48.6° | 153.1° |
| C4 | C5 | C6 | C11 | 132.4° | 26.6° |
| C5 | C4 | S13 | C14 | 178.5° | 180.0° |
| S13 | C4 | C5 | C6 | 1.9° | 7.6° |
| S13 | C4 | C5 | O12 | 179.9° | 172.3° |
| C4 | S13 | C14 | N15 | 178.5° | 180.0° |
| C5 | C6 | C7 | C11 | 179.1° | 179.7° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | C11 | C10 | 179.3° | 179.7° |
| C5 | C6 | C7 | H7 | 0.6° | 0.0° |
| C5 | C6 | C11 | H11 | 0.7° | 0.0° |
| O12 | C5 | C6 | C7 | 129.7° | 26.9° |
| O12 | C5 | C6 | C11 | 49.4° | 153.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C11 | C10 | 0.2° | 0.6° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C6 | C11 | H11 | 179.8° | 179.7° |
| C11 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C11 | C10 | C9 | 0.1° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| S13 | C14 | N15 | C16 | 0.3° | 177.2° |
| S13 | C14 | N15 | HN15 | 179.6° | 2.8° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 157.8° | 149.1° |
| C14 | N15 | C16 | C21 | 22.4° | 31.2° |
| N15 | C16 | C17 | C21 | 179.8° | 179.7° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C21 | C20 | 179.8° | 179.8° |
| N15 | C16 | C17 | H17 | 0.1° | 0.0° |
| N15 | C16 | C21 | H21 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C21 | C20 | 0.4° | 0.5° |
| C17 | C16 | N15 | HN15 | 22.2° | 30.9° |
| C17 | C16 | C21 | H21 | 179.6° | 179.7° |
| C21 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | N15 | HN15 | 157.6° | 148.8° |
| C21 | C16 | C17 | H17 | 179.6° | 179.8° |
| C16 | C21 | C20 | H20 | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 179.7° |
| C21 | C20 | C19 | H19 | 179.8° | 179.7° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
