O8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| F1 | C8 | sing | 1.40Å | 1.26Å | |
| N1 | C7 | doub | 1.30Å | 1.34Å | Aromatic |
| O1 | C5 | sing | 1.36Å | 1.35Å | |
| O1 | C8 | sing | 1.43Å | 1.37Å | |
| S1 | C10 | sing | 1.71Å | 1.68Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| F2 | C8 | sing | 1.40Å | 1.26Å | |
| N2 | C7 | sing | 1.36Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| O2 | C14 | doub | 1.22Å | 1.18Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| F3 | C8 | sing | 1.40Å | 1.26Å | |
| N3 | C14 | sing | 1.35Å | 1.29Å | |
| N3 | C15 | sing | 1.46Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.49Å | |
| C10 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 104.8° | 107.0° |
| N1 | C1 | C6 | 136.6° | 133.5° |
| C1 | N1 | C7 | 111.3° | 109.7° |
| C2 | C1 | C6 | 118.6° | 119.5° |
| C1 | C2 | N2 | 109.5° | 106.0° |
| C1 | C2 | C3 | 121.7° | 120.0° |
| C1 | C6 | C5 | 119.0° | 119.7° |
| C1 | C6 | H6 | 120.5° | 120.2° |
| F1 | C8 | O1 | 109.4° | 109.4° |
| F1 | C8 | F2 | 111.4° | 109.4° |
| F1 | C8 | F3 | 106.8° | 109.5° |
| N1 | C7 | N2 | 108.5° | 110.1° |
| N1 | C7 | C9 | 134.2° | 125.0° |
| C5 | O1 | C8 | 122.5° | 117.0° |
| O1 | C5 | C4 | 118.3° | 119.8° |
| O1 | C5 | C6 | 120.5° | 119.8° |
| O1 | C8 | F2 | 107.9° | 109.5° |
| O1 | C8 | F3 | 112.7° | 109.5° |
| C10 | S1 | C11 | 91.8° | 91.6° |
| S1 | C10 | N2 | 124.9° | 124.6° |
| S1 | C10 | C13 | 113.2° | 110.9° |
| S1 | C11 | C12 | 110.5° | 109.2° |
| S1 | C11 | C14 | 115.1° | 125.5° |
| N2 | C2 | C3 | 128.7° | 134.0° |
| C2 | N2 | C7 | 105.9° | 107.2° |
| C2 | N2 | C10 | 124.5° | 126.4° |
| C2 | C3 | C4 | 117.5° | 119.9° |
| C2 | C3 | H3 | 121.3° | 120.1° |
| F2 | C8 | F3 | 108.7° | 109.5° |
| C7 | N2 | C10 | 127.5° | 126.4° |
| N2 | C7 | C9 | 117.3° | 125.0° |
| N2 | C10 | C13 | 121.8° | 124.5° |
| O2 | C14 | N3 | 120.3° | 120.0° |
| O2 | C14 | C11 | 119.3° | 120.0° |
| C3 | C4 | C5 | 122.1° | 120.4° |
| C4 | C3 | H3 | 121.3° | 120.0° |
| C3 | C4 | H4 | 119.0° | 119.8° |
| C14 | N3 | C15 | 120.2° | 120.0° |
| N3 | C14 | C11 | 120.3° | 119.9° |
| C14 | N3 | HN3 | 119.9° | 120.0° |
| N3 | C15 | C16 | 108.6° | 117.5° |
| N3 | C15 | C17 | 109.6° | 117.5° |
| C15 | N3 | HN3 | 119.9° | 120.0° |
| N3 | C15 | H15 | 102.2° | 115.6° |
| C4 | C5 | C6 | 121.2° | 120.4° |
| C5 | C4 | H4 | 119.0° | 119.8° |
| C5 | C6 | H6 | 120.5° | 120.1° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.5° | 109.4° |
| C7 | C9 | H9B | 109.4° | 109.5° |
| C10 | C13 | C12 | 110.7° | 114.9° |
| C10 | C13 | H13 | 124.7° | 122.6° |
| C12 | C11 | C14 | 134.4° | 125.4° |
| C11 | C12 | C13 | 113.8° | 113.4° |
| C11 | C12 | H12 | 123.1° | 123.3° |
| C13 | C12 | H12 | 123.1° | 123.3° |
| C12 | C13 | H13 | 124.6° | 122.5° |
| C16 | C15 | C17 | 60.1° | 60.0° |
| C15 | C16 | C17 | 60.0° | 60.0° |
| C16 | C15 | H15 | 136.0° | 117.4° |
| C15 | C16 | H16 | 130.9° | 117.5° |
| C15 | C16 | H16A | 130.9° | 117.5° |
| C15 | C17 | C16 | 59.8° | 60.0° |
| C17 | C15 | H15 | 135.2° | 117.5° |
| C15 | C17 | H17 | 131.0° | 117.5° |
| C15 | C17 | H17A | 131.0° | 117.5° |
| C17 | C16 | H16 | 130.9° | 117.5° |
| C17 | C16 | H16A | 130.9° | 117.5° |
| C16 | C17 | H17 | 131.0° | 117.6° |
| C16 | C17 | H17A | 131.0° | 117.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H16 | C16 | H16A | 81.8° | 115.6° |
| H17 | C17 | H17A | 81.6° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 179.4° | 179.8° |
| N1 | C1 | C2 | N2 | 1.4° | 0.1° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | N1 | C7 | N2 | 1.3° | 0.0° |
| N1 | C1 | C6 | C5 | 179.9° | 179.8° |
| C1 | N1 | C7 | C9 | 179.2° | 180.0° |
| N1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C1 | N1 | C7 | 0.0° | 0.0° |
| C1 | C2 | N2 | C3 | 178.5° | 179.9° |
| C1 | C2 | N2 | C7 | 2.1° | 0.1° |
| C1 | C2 | N2 | C10 | 166.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.5° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | H6 | 179.3° | 179.7° |
| C6 | C1 | N1 | C7 | 179.2° | 179.7° |
| C1 | C6 | C5 | O1 | 178.8° | 179.8° |
| C6 | C1 | C2 | N2 | 179.2° | 179.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C1 | C6 | C5 | C4 | 0.9° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| F1 | C8 | O1 | C5 | 55.6° | 60.0° |
| F1 | C8 | O1 | F2 | 121.3° | 119.9° |
| F1 | C8 | O1 | F3 | 118.6° | 120.0° |
| F1 | C8 | F2 | F3 | 117.4° | 120.0° |
| N1 | C7 | N2 | C2 | 2.1° | 0.0° |
| N1 | C7 | N2 | C9 | 178.3° | 180.0° |
| N1 | C7 | N2 | C10 | 166.1° | 180.0° |
| N1 | C7 | C9 | H9 | 0.0° | 90.0° |
| N1 | C7 | C9 | H9A | 120.0° | 150.0° |
| N1 | C7 | C9 | H9B | 120.0° | 30.0° |
| C5 | O1 | C8 | F2 | 65.7° | 60.0° |
| O1 | C5 | C4 | C3 | 178.9° | 180.0° |
| C5 | O1 | C8 | F3 | 174.2° | 180.0° |
| O1 | C5 | C4 | C6 | 177.9° | 179.8° |
| O1 | C5 | C4 | H4 | 1.1° | 0.0° |
| O1 | C5 | C6 | H6 | 1.2° | 0.0° |
| O1 | C8 | F2 | F3 | 122.5° | 120.1° |
| C8 | O1 | C5 | C4 | 94.8° | 0.0° |
| C8 | O1 | C5 | C6 | 87.3° | 179.7° |
| S1 | C10 | N2 | C2 | 52.7° | 64.9° |
| S1 | C10 | N2 | C7 | 108.5° | 115.0° |
| S1 | C10 | N2 | C13 | 177.5° | 180.0° |
| C10 | S1 | C11 | C12 | 0.4° | 0.0° |
| C10 | S1 | C11 | C14 | 179.3° | 179.9° |
| S1 | C10 | C13 | C12 | 1.0° | 0.0° |
| S1 | C10 | C13 | H13 | 179.0° | 180.0° |
| C11 | S1 | C10 | N2 | 178.5° | 180.0° |
| S1 | C11 | C14 | O2 | 3.4° | 180.0° |
| S1 | C11 | C14 | N3 | 174.1° | 0.0° |
| C11 | S1 | C10 | C13 | 0.8° | 0.0° |
| S1 | C11 | C12 | C14 | 178.6° | 179.9° |
| S1 | C11 | C12 | C13 | 0.1° | 0.0° |
| S1 | C11 | C12 | H12 | 179.9° | 180.0° |
| C2 | N2 | C7 | C10 | 164.0° | 179.9° |
| N2 | C2 | C3 | C4 | 179.0° | 180.0° |
| C2 | N2 | C7 | C9 | 179.6° | 180.0° |
| C2 | N2 | C10 | C13 | 124.9° | 115.0° |
| N2 | C2 | C3 | H3 | 1.0° | 0.1° |
| C3 | C2 | N2 | C7 | 179.5° | 180.0° |
| C3 | C2 | N2 | C10 | 14.9° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C2 | C3 | C4 | H4 | 179.2° | 179.9° |
| C7 | N2 | C10 | C13 | 73.9° | 65.1° |
| N2 | C7 | C9 | H9 | 177.8° | 90.0° |
| N2 | C7 | C9 | H9A | 62.2° | 30.0° |
| N2 | C7 | C9 | H9B | 57.8° | 150.0° |
| C10 | N2 | C7 | C9 | 15.6° | 0.1° |
| N2 | C10 | C13 | C12 | 178.8° | 180.0° |
| N2 | C10 | C13 | H13 | 1.2° | 0.0° |
| O2 | C14 | N3 | C11 | 177.5° | 180.0° |
| O2 | C14 | N3 | C15 | 8.0° | 0.0° |
| O2 | C14 | C11 | C12 | 178.0° | 0.0° |
| O2 | C14 | N3 | HN3 | 172.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.2° |
| C14 | N3 | C15 | HN3 | 180.0° | 180.0° |
| N3 | C14 | C11 | C12 | 4.5° | 180.0° |
| C14 | N3 | C15 | C16 | 154.6° | 155.0° |
| C14 | N3 | C15 | C17 | 90.6° | 136.4° |
| C14 | N3 | C15 | H15 | 57.3° | 9.4° |
| C15 | N3 | C14 | C11 | 169.5° | 180.0° |
| N3 | C15 | C16 | C17 | 102.4° | 107.5° |
| N3 | C15 | C16 | H15 | 132.0° | 145.0° |
| N3 | C15 | C17 | H15 | 132.5° | 145.1° |
| N3 | C15 | C16 | H16 | 137.6° | 145.0° |
| N3 | C15 | C16 | H16A | 17.6° | 0.0° |
| N3 | C15 | C17 | H17 | 19.3° | 0.0° |
| N3 | C15 | C17 | H17A | 139.3° | 145.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 179.7° |
| C6 | C5 | C4 | H4 | 179.0° | 179.8° |
| C7 | C9 | H9 | H9A | 120.0° | 120.0° |
| C7 | C9 | H9 | H9B | 120.0° | 120.0° |
| C7 | C9 | H9A | H9B | 120.0° | 120.0° |
| C10 | C13 | C12 | C11 | 0.7° | 0.0° |
| C10 | C13 | C12 | H13 | 180.0° | 180.0° |
| C10 | C13 | C12 | H12 | 179.3° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C14 | C11 | C12 | C13 | 178.5° | 180.0° |
| C11 | C14 | N3 | HN3 | 10.5° | 0.0° |
| C14 | C11 | C12 | H12 | 1.5° | 0.1° |
| C16 | C15 | C17 | H15 | 126.8° | 107.4° |
| C15 | C16 | C17 | H16 | 120.0° | 107.5° |
| C15 | C16 | C17 | H16A | 120.0° | 107.5° |
| C16 | C15 | N3 | HN3 | 25.4° | 25.0° |
| C15 | C16 | H16 | H16A | 138.6° | 145.7° |
| C16 | C15 | C17 | H17 | 120.0° | 107.5° |
| C16 | C15 | C17 | H17A | 120.0° | 107.5° |
| C17 | C15 | N3 | HN3 | 89.4° | 43.6° |
| C15 | C17 | H17 | H17A | 138.6° | 145.6° |
| C17 | C16 | H16 | H16A | 138.6° | 145.7° |
| C16 | C17 | H17 | H17A | 138.7° | 145.7° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| HN3 | N3 | C15 | H15 | 122.7° | 170.6° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| H15 | C15 | C16 | H16 | 5.6° | 0.0° |
| H15 | C15 | C16 | H16A | 114.4° | 145.0° |
| H15 | C15 | C17 | H17 | 113.2° | 145.0° |
| H15 | C15 | C17 | H17A | 6.8° | 0.1° |
| H16 | C16 | C17 | H17 | 120.0° | 145.0° |
| H16 | C16 | C17 | H17A | 0.0° | 0.1° |
| H16A | C16 | C17 | H17 | 0.0° | 0.0° |
| H16A | C16 | C17 | H17A | 120.0° | 145.1° |
