A1JOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | C4 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | F8 | sing | 1.35Å | 1.36Å | |
| C7 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N11 | sing | 1.35Å | 1.39Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.47Å | |
| N11 | C14 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C15 | N16 | sing | 1.47Å | 1.44Å | |
| N16 | C17 | sing | 1.40Å | 1.49Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.78Å | |
| S21 | O22 | doub | 1.42Å | 1.44Å | |
| S21 | N23 | sing | 1.66Å | 1.61Å | |
| S21 | O24 | doub | 1.42Å | 1.45Å | |
| C20 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C13 | sing | 1.47Å | 1.44Å | |
| C26 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N23 | H23A | sing | 0.97Å | 1.00Å | |
| N23 | H23B | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 120.1° | 120.0° |
| O1 | C2 | N11 | 121.0° | 120.0° |
| C2 | N3 | C4 | 120.1° | 120.1° |
| N3 | C2 | N11 | 118.9° | 120.0° |
| C2 | N3 | H3 | 119.9° | 119.9° |
| N3 | C4 | C5 | 121.8° | 120.1° |
| N3 | C4 | C10 | 118.1° | 120.0° |
| C4 | N3 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | C10 | 119.2° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | F8 | 118.6° | 119.9° |
| C6 | C7 | C9 | 122.9° | 120.1° |
| C7 | C6 | H6 | 120.8° | 120.0° |
| F8 | C7 | C9 | 118.4° | 120.0° |
| C7 | C9 | C10 | 118.3° | 120.1° |
| C7 | C9 | H9 | 120.9° | 120.0° |
| C9 | C10 | C4 | 120.7° | 119.9° |
| C10 | C9 | H9 | 120.9° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C2 | N11 | C12 | 120.3° | 120.9° |
| C2 | N11 | C14 | 115.9° | 120.9° |
| N11 | C12 | C13 | 116.6° | 108.5° |
| C12 | N11 | C14 | 123.8° | 118.3° |
| N11 | C12 | H12A | 107.7° | 109.6° |
| N11 | C12 | H1 | 107.7° | 109.6° |
| C12 | C13 | N16 | 117.6° | 109.4° |
| C13 | C12 | H12A | 107.6° | 109.7° |
| C12 | C13 | H13A | 107.4° | 109.4° |
| C13 | C12 | H1 | 107.7° | 109.6° |
| C12 | C13 | H2 | 107.4° | 109.5° |
| N11 | C14 | C15 | 115.0° | 108.5° |
| N11 | C14 | H14A | 108.1° | 109.6° |
| N11 | C14 | H4 | 108.1° | 109.6° |
| C14 | C15 | N16 | 116.6° | 109.3° |
| C15 | C14 | H14A | 108.0° | 109.6° |
| C14 | C15 | H15A | 107.7° | 109.5° |
| C15 | C14 | H4 | 108.1° | 109.7° |
| C14 | C15 | H7 | 107.6° | 109.5° |
| C15 | N16 | C17 | 118.3° | 111.0° |
| C15 | N16 | C13 | 118.5° | 111.5° |
| N16 | C15 | H15A | 107.6° | 109.6° |
| N16 | C15 | H7 | 107.7° | 109.5° |
| N16 | C17 | C18 | 121.4° | 120.1° |
| C17 | N16 | C13 | 113.0° | 111.1° |
| N16 | C17 | C26 | 119.6° | 120.0° |
| C17 | C18 | C19 | 121.0° | 119.9° |
| C18 | C17 | C26 | 118.8° | 119.9° |
| C17 | C18 | H18 | 119.5° | 120.1° |
| C18 | C19 | C20 | 118.8° | 120.1° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| C19 | C20 | S21 | 119.7° | 119.9° |
| C19 | C20 | C25 | 120.7° | 120.1° |
| C20 | C19 | H19 | 120.6° | 120.0° |
| C20 | S21 | O22 | 106.0° | 106.4° |
| C20 | S21 | N23 | 106.8° | 107.2° |
| C20 | S21 | O24 | 106.0° | 106.4° |
| S21 | C20 | C25 | 119.6° | 119.9° |
| O22 | S21 | N23 | 110.0° | 106.4° |
| O22 | S21 | O24 | 116.9° | 123.2° |
| N23 | S21 | O24 | 110.5° | 106.4° |
| S21 | N23 | H23A | 109.5° | 120.0° |
| S21 | N23 | H23B | 109.5° | 120.0° |
| C20 | C25 | C26 | 118.6° | 120.1° |
| C20 | C25 | H25 | 120.7° | 120.0° |
| C25 | C26 | C17 | 122.0° | 119.9° |
| C26 | C25 | H25 | 120.7° | 119.9° |
| C25 | C26 | H26 | 119.0° | 120.0° |
| C4 | C10 | H10 | 119.6° | 120.0° |
| N16 | C13 | H13A | 107.4° | 109.5° |
| N16 | C13 | H2 | 107.4° | 109.6° |
| C17 | C26 | H26 | 119.0° | 120.1° |
| H12A | C12 | H1 | 109.5° | 109.8° |
| H13A | C13 | H2 | 109.5° | 109.5° |
| H14A | C14 | H4 | 109.5° | 109.8° |
| H15A | C15 | H7 | 109.5° | 109.5° |
| H23A | N23 | H23B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | N11 | 178.4° | 179.7° |
| O1 | C2 | N3 | C4 | 19.3° | 7.6° |
| O1 | C2 | N11 | C12 | 156.8° | 8.8° |
| O1 | C2 | N11 | C14 | 23.2° | 171.5° |
| O1 | C2 | N3 | H3 | 160.7° | 172.4° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 66.3° | 147.5° |
| N3 | C2 | N11 | C12 | 24.8° | 171.5° |
| N3 | C2 | N11 | C14 | 155.2° | 8.2° |
| C2 | N3 | C4 | C10 | 102.3° | 32.7° |
| N3 | C4 | C5 | C10 | 168.4° | 179.8° |
| N3 | C4 | C5 | C6 | 168.0° | 180.0° |
| N3 | C4 | C10 | C9 | 168.4° | 179.7° |
| C4 | N3 | C2 | N11 | 159.1° | 172.7° |
| N3 | C4 | C5 | H5 | 11.9° | 0.1° |
| N3 | C4 | C10 | H10 | 11.6° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C10 | C9 | 0.5° | 0.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | N3 | H3 | 113.7° | 32.5° |
| C5 | C4 | C10 | H10 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | F8 | 179.2° | 180.0° |
| C5 | C6 | C7 | C9 | 0.0° | 0.0° |
| C6 | C5 | C4 | C10 | 0.4° | 0.2° |
| C6 | C7 | F8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C9 | C10 | 0.1° | 0.3° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| F8 | C7 | C9 | C10 | 179.3° | 179.7° |
| F8 | C7 | C6 | H6 | 0.8° | 0.1° |
| F8 | C7 | C9 | H9 | 0.7° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.7° |
| C7 | C9 | C10 | C4 | 0.3° | 0.5° |
| C9 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C10 | C4 | H10 | 180.0° | 179.5° |
| C2 | N11 | C12 | C14 | 180.0° | 179.7° |
| C2 | N11 | C12 | C13 | 169.1° | 128.9° |
| C2 | N11 | C14 | C15 | 164.3° | 128.8° |
| N11 | C2 | N3 | H3 | 20.9° | 7.3° |
| C2 | N11 | C12 | H12A | 48.1° | 9.1° |
| C2 | N11 | C14 | H14A | 74.9° | 111.5° |
| C2 | N11 | C12 | H1 | 69.8° | 111.5° |
| C2 | N11 | C14 | H4 | 43.5° | 9.1° |
| N11 | C12 | C13 | H12A | 121.0° | 119.7° |
| N11 | C12 | C13 | H1 | 121.1° | 119.7° |
| C12 | N11 | C14 | C15 | 15.7° | 51.5° |
| N11 | C12 | C13 | N16 | 19.0° | 53.8° |
| N11 | C12 | H12A | H1 | 116.8° | 120.5° |
| N11 | C12 | C13 | H13A | 102.2° | 66.2° |
| C12 | N11 | C14 | H14A | 105.1° | 68.2° |
| N11 | C12 | C13 | H2 | 140.1° | 173.8° |
| C12 | N11 | C14 | H4 | 136.6° | 171.2° |
| C13 | C12 | N11 | C14 | 10.9° | 51.4° |
| C12 | C13 | N16 | C15 | 33.9° | 62.8° |
| C12 | C13 | N16 | C17 | 178.6° | 172.8° |
| C12 | C13 | N16 | H13A | 121.2° | 119.9° |
| C12 | C13 | N16 | H2 | 121.2° | 120.0° |
| C13 | C12 | H12A | H1 | 116.7° | 120.5° |
| C12 | C13 | H13A | H2 | 116.3° | 120.0° |
| N11 | C14 | C15 | H14A | 120.8° | 119.7° |
| N11 | C14 | C15 | H4 | 120.8° | 119.7° |
| N11 | C14 | C15 | N16 | 28.8° | 53.7° |
| C14 | N11 | C12 | H12A | 131.9° | 171.2° |
| N11 | C14 | H14A | H4 | 117.5° | 120.5° |
| N11 | C14 | C15 | H15A | 149.8° | 173.8° |
| C14 | N11 | C12 | H1 | 110.2° | 68.2° |
| N11 | C14 | C15 | H7 | 92.2° | 66.2° |
| C14 | C15 | N16 | H15A | 121.0° | 120.0° |
| C14 | C15 | N16 | H7 | 121.0° | 119.9° |
| C14 | C15 | N16 | C17 | 178.1° | 172.7° |
| C14 | C15 | N16 | C13 | 39.0° | 62.8° |
| C15 | C14 | H14A | H4 | 117.5° | 120.5° |
| C14 | C15 | H15A | H7 | 116.7° | 120.0° |
| C15 | N16 | C17 | C13 | 144.8° | 124.6° |
| C15 | N16 | C17 | C18 | 159.2° | 180.0° |
| C15 | N16 | C17 | C26 | 24.9° | 0.3° |
| C15 | N16 | C13 | H13A | 87.3° | 57.1° |
| N16 | C15 | C14 | H14A | 92.0° | 66.0° |
| N16 | C15 | H15A | H7 | 116.7° | 120.1° |
| C15 | N16 | C13 | H2 | 155.1° | 177.2° |
| N16 | C15 | C14 | H4 | 149.6° | 173.4° |
| N16 | C17 | C18 | C26 | 175.9° | 179.7° |
| N16 | C17 | C18 | C19 | 174.9° | 180.0° |
| N16 | C17 | C26 | C25 | 175.3° | 179.7° |
| C17 | N16 | C13 | H13A | 57.4° | 67.3° |
| C17 | N16 | C15 | H15A | 57.1° | 52.7° |
| N16 | C17 | C18 | H18 | 5.1° | 0.1° |
| N16 | C17 | C26 | H26 | 4.7° | 0.2° |
| C17 | N16 | C13 | H2 | 60.3° | 52.8° |
| C17 | N16 | C15 | H7 | 60.9° | 67.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.6° | 0.0° |
| C18 | C17 | C26 | C25 | 0.7° | 0.5° |
| C18 | C17 | N16 | C13 | 56.0° | 55.4° |
| C17 | C18 | C19 | H19 | 179.4° | 179.9° |
| C18 | C17 | C26 | H26 | 179.3° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | S21 | 173.9° | 180.0° |
| C18 | C19 | C20 | C25 | 2.6° | 0.1° |
| C19 | C18 | C17 | C26 | 1.0° | 0.3° |
| C19 | C20 | S21 | C25 | 176.5° | 179.9° |
| C19 | C20 | S21 | O22 | 20.4° | 23.6° |
| C19 | C20 | S21 | N23 | 137.7° | 90.0° |
| C19 | C20 | S21 | O24 | 104.5° | 156.5° |
| C19 | C20 | C25 | C26 | 2.9° | 0.2° |
| C20 | C19 | C18 | H18 | 179.4° | 179.9° |
| C19 | C20 | C25 | H25 | 177.1° | 180.0° |
| C20 | S21 | O22 | N23 | 115.1° | 114.1° |
| C20 | S21 | O22 | O24 | 117.8° | 123.0° |
| C20 | S21 | N23 | O24 | 114.8° | 113.5° |
| S21 | C20 | C25 | C26 | 173.5° | 179.7° |
| S21 | C20 | C19 | H19 | 6.1° | 0.1° |
| C20 | S21 | N23 | H23A | 180.0° | 150.0° |
| C20 | S21 | N23 | H23B | 60.0° | 30.0° |
| S21 | C20 | C25 | H25 | 6.5° | 0.1° |
| O22 | S21 | N23 | O24 | 130.6° | 132.9° |
| O22 | S21 | C20 | C25 | 163.1° | 156.5° |
| O22 | S21 | N23 | H23A | 65.4° | 96.4° |
| O22 | S21 | N23 | H23B | 54.6° | 83.5° |
| N23 | S21 | C20 | C25 | 45.8° | 90.0° |
| S21 | N23 | H23A | H23B | 120.0° | 179.9° |
| O24 | S21 | C20 | C25 | 72.0° | 23.6° |
| O24 | S21 | N23 | H23A | 65.2° | 36.5° |
| O24 | S21 | N23 | H23B | 174.8° | 143.6° |
| C20 | C25 | C26 | H25 | 180.0° | 179.8° |
| C20 | C25 | C26 | C17 | 1.3° | 0.5° |
| C25 | C20 | C19 | H19 | 177.4° | 180.0° |
| C20 | C25 | C26 | H26 | 178.7° | 180.0° |
| C25 | C26 | C17 | H26 | 180.0° | 179.5° |
| C10 | C4 | C5 | H5 | 179.6° | 179.7° |
| C10 | C4 | N3 | H3 | 77.7° | 147.3° |
| C4 | C10 | C9 | H9 | 179.7° | 179.8° |
| C13 | N16 | C17 | C26 | 119.9° | 124.9° |
| N16 | C13 | C12 | H12A | 140.0° | 173.5° |
| N16 | C13 | H13A | H2 | 116.3° | 120.1° |
| C13 | N16 | C15 | H15A | 160.1° | 177.2° |
| N16 | C13 | C12 | H1 | 102.1° | 65.9° |
| C13 | N16 | C15 | H7 | 82.0° | 57.1° |
| C26 | C17 | C18 | H18 | 179.0° | 179.8° |
| C17 | C26 | C25 | H25 | 178.7° | 179.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.3° | 0.3° |
| H12A | C12 | C13 | H13A | 18.9° | 53.6° |
| H12A | C12 | C13 | H2 | 98.8° | 66.5° |
| H13A | C13 | C12 | H1 | 136.8° | 174.2° |
| H14A | C14 | C15 | H15A | 29.0° | 54.1° |
| H14A | C14 | C15 | H7 | 147.0° | 174.1° |
| H15A | C15 | C14 | H4 | 89.3° | 66.5° |
| H18 | C18 | C19 | H19 | 0.6° | 0.0° |
| H25 | C25 | C26 | H26 | 1.3° | 0.2° |
| H1 | C12 | C13 | H2 | 19.1° | 54.2° |
| H4 | C14 | C15 | H7 | 28.6° | 53.5° |
