9JN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.49Å | |
| O25 | C18 | doub | 1.22Å | 1.23Å | |
| C18 | C16 | sing | 1.47Å | 1.45Å | |
| C18 | N23 | sing | 1.35Å | 1.39Å | |
| S26 | C16 | sing | 1.76Å | 1.72Å | Aromatic |
| S26 | C11 | sing | 1.71Å | 1.71Å | Aromatic |
| C20 | N23 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | N24 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | N22 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N22 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | N21 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| N21 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N23 | H16 | sing | 0.97Å | 1.00Å | |
| N24 | H17 | sing | 1.01Å | 1.00Å | |
| N24 | H18 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 121.0° | 120.1° |
| C1 | C3 | C7 | 122.0° | 119.9° |
| C3 | C1 | H1 | 119.5° | 120.0° |
| C1 | C3 | H3 | 119.0° | 120.1° |
| C1 | C2 | C6 | 117.6° | 119.9° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 121.2° | 120.0° |
| C3 | C7 | C15 | 117.2° | 120.0° |
| C7 | C3 | H3 | 119.0° | 120.0° |
| C3 | C7 | H7 | 121.4° | 120.0° |
| C2 | C6 | C15 | 121.9° | 120.0° |
| C6 | C2 | H2 | 121.2° | 120.0° |
| C2 | C6 | H6 | 119.1° | 120.0° |
| C7 | C15 | C6 | 120.2° | 120.0° |
| C7 | C15 | C20 | 121.2° | 120.0° |
| C15 | C7 | H7 | 121.4° | 120.0° |
| C6 | C15 | C20 | 118.6° | 120.0° |
| C15 | C6 | H6 | 119.0° | 120.0° |
| C15 | C20 | N23 | 117.9° | 109.5° |
| C15 | C20 | C19 | 111.9° | 109.5° |
| C15 | C20 | H14 | 101.9° | 109.5° |
| O25 | C18 | C16 | 121.9° | 120.1° |
| O25 | C18 | N23 | 124.6° | 120.0° |
| C16 | C18 | N23 | 113.3° | 120.0° |
| C18 | C16 | S26 | 116.0° | 125.3° |
| C18 | C16 | C8 | 133.2° | 125.2° |
| C18 | N23 | C20 | 129.1° | 120.0° |
| C18 | N23 | H16 | 115.5° | 120.0° |
| C16 | S26 | C11 | 92.3° | 91.8° |
| S26 | C16 | C8 | 110.8° | 109.5° |
| S26 | C11 | C13 | 112.3° | 110.8° |
| S26 | C11 | H11 | 123.8° | 124.6° |
| N23 | C20 | C19 | 117.7° | 109.4° |
| N23 | C20 | H14 | 102.1° | 109.5° |
| C20 | N23 | H16 | 115.4° | 120.0° |
| C20 | C19 | N24 | 110.1° | 109.4° |
| C20 | C19 | H12 | 109.3° | 109.5° |
| C20 | C19 | H13 | 109.3° | 109.5° |
| C19 | C20 | H14 | 101.7° | 109.5° |
| C16 | C8 | C13 | 112.7° | 113.4° |
| C16 | C8 | H8 | 123.6° | 123.3° |
| C11 | C13 | C8 | 112.0° | 114.4° |
| C11 | C13 | C14 | 117.6° | 122.8° |
| C13 | C11 | H11 | 123.9° | 124.6° |
| C8 | C13 | C14 | 130.4° | 122.8° |
| C13 | C8 | H8 | 123.7° | 123.3° |
| N24 | C19 | H12 | 109.3° | 109.4° |
| N24 | C19 | H13 | 109.3° | 109.5° |
| C19 | N24 | H17 | 109.5° | 111.0° |
| C19 | N24 | H18 | 109.4° | 110.9° |
| C13 | C14 | C10 | 119.6° | 126.7° |
| C13 | C14 | C12 | 132.7° | 126.7° |
| C10 | C14 | C12 | 107.7° | 106.6° |
| C14 | C10 | N22 | 107.9° | 109.7° |
| C14 | C10 | H10 | 126.0° | 125.1° |
| C14 | C12 | C5 | 136.7° | 134.2° |
| C14 | C12 | C17 | 106.2° | 106.2° |
| C10 | N22 | C17 | 109.8° | 110.3° |
| N22 | C10 | H10 | 126.1° | 125.2° |
| C10 | N22 | H15 | 125.2° | 124.9° |
| C5 | C12 | C17 | 117.1° | 119.5° |
| C12 | C5 | C4 | 115.1° | 118.1° |
| C12 | C5 | H5 | 122.4° | 121.0° |
| C12 | C17 | N22 | 108.4° | 107.2° |
| C12 | C17 | N21 | 129.7° | 119.8° |
| C5 | C4 | C9 | 121.5° | 119.3° |
| C5 | C4 | H4 | 119.3° | 120.3° |
| C4 | C5 | H5 | 122.4° | 120.9° |
| N22 | C17 | N21 | 122.0° | 133.1° |
| C17 | N22 | H15 | 125.1° | 124.8° |
| C17 | N21 | C9 | 110.5° | 121.7° |
| C4 | C9 | N21 | 126.1° | 121.6° |
| C9 | C4 | H4 | 119.3° | 120.3° |
| C4 | C9 | H9 | 116.9° | 119.2° |
| N21 | C9 | H9 | 116.9° | 119.2° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H17 | N24 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C3 | C7 | H3 | 180.0° | 179.9° |
| C3 | C1 | C2 | C6 | 0.5° | 0.1° |
| C1 | C3 | C7 | C15 | 0.5° | 0.1° |
| C3 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C3 | C7 | H7 | 179.5° | 179.9° |
| C2 | C1 | C3 | C7 | 0.1° | 0.1° |
| C1 | C2 | C6 | H2 | 180.0° | 180.0° |
| C1 | C2 | C6 | C15 | 0.3° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | C6 | H6 | 179.7° | 180.0° |
| C3 | C7 | C15 | H7 | 180.0° | 180.0° |
| C3 | C7 | C15 | C6 | 0.7° | 0.0° |
| C3 | C7 | C15 | C20 | 180.0° | 179.9° |
| C7 | C3 | C1 | H1 | 179.9° | 179.7° |
| C2 | C6 | C15 | C7 | 0.3° | 0.0° |
| C2 | C6 | C15 | H6 | 180.0° | 179.9° |
| C2 | C6 | C15 | C20 | 179.7° | 180.0° |
| C6 | C2 | C1 | H1 | 179.5° | 179.8° |
| C7 | C15 | C6 | C20 | 179.4° | 180.0° |
| C7 | C15 | C20 | N23 | 40.8° | 39.9° |
| C7 | C15 | C20 | C19 | 100.5° | 80.0° |
| C15 | C7 | C3 | H3 | 179.6° | 180.0° |
| C7 | C15 | C6 | H6 | 179.7° | 180.0° |
| C7 | C15 | C20 | H14 | 151.6° | 160.0° |
| C6 | C15 | C20 | N23 | 139.8° | 140.1° |
| C6 | C15 | C20 | C19 | 78.9° | 100.0° |
| C15 | C6 | C2 | H2 | 179.7° | 180.0° |
| C6 | C15 | C7 | H7 | 179.3° | 180.0° |
| C6 | C15 | C20 | H14 | 29.0° | 20.0° |
| C15 | C20 | N23 | C18 | 17.8° | 155.0° |
| C15 | C20 | N23 | C19 | 139.0° | 120.0° |
| C15 | C20 | N23 | H14 | 110.7° | 120.1° |
| C15 | C20 | C19 | H14 | 108.1° | 120.0° |
| C15 | C20 | C19 | N24 | 77.7° | 175.0° |
| C20 | C15 | C6 | H6 | 0.3° | 0.0° |
| C20 | C15 | C7 | H7 | 0.0° | 0.1° |
| C15 | C20 | C19 | H12 | 42.4° | 65.1° |
| C15 | C20 | C19 | H13 | 162.2° | 55.0° |
| C15 | C20 | N23 | H16 | 162.2° | 25.0° |
| O25 | C18 | C16 | N23 | 174.7° | 179.9° |
| O25 | C18 | C16 | S26 | 12.0° | 180.0° |
| O25 | C18 | N23 | C20 | 7.9° | 0.1° |
| O25 | C18 | C16 | C8 | 169.6° | 0.0° |
| O25 | C18 | N23 | H16 | 172.1° | 180.0° |
| C18 | C16 | S26 | C8 | 178.7° | 180.0° |
| C18 | C16 | S26 | C11 | 178.2° | 179.8° |
| C16 | C18 | N23 | C20 | 177.6° | 180.0° |
| C18 | C16 | C8 | C13 | 178.4° | 180.0° |
| C18 | C16 | C8 | H8 | 1.6° | 0.2° |
| C16 | C18 | N23 | H16 | 2.4° | 0.1° |
| N23 | C18 | C16 | S26 | 162.7° | 0.1° |
| C18 | N23 | C20 | H16 | 180.0° | 179.9° |
| C18 | N23 | C20 | C19 | 121.2° | 85.1° |
| N23 | C18 | C16 | C8 | 15.7° | 180.0° |
| C18 | N23 | C20 | H14 | 128.5° | 34.9° |
| C16 | S26 | C11 | C13 | 0.8° | 0.3° |
| S26 | C16 | C8 | C13 | 0.1° | 0.0° |
| S26 | C16 | C8 | H8 | 179.9° | 179.8° |
| C16 | S26 | C11 | H11 | 179.1° | 179.9° |
| C11 | S26 | C16 | C8 | 0.5° | 0.2° |
| S26 | C11 | C13 | H11 | 180.0° | 179.6° |
| S26 | C11 | C13 | C8 | 0.9° | 0.4° |
| S26 | C11 | C13 | C14 | 178.5° | 179.7° |
| N23 | C20 | C19 | H14 | 110.5° | 120.0° |
| N23 | C20 | C19 | N24 | 140.9° | 55.0° |
| N23 | C20 | C19 | H12 | 99.0° | 175.0° |
| N23 | C20 | C19 | H13 | 20.8° | 65.0° |
| C20 | C19 | N24 | H12 | 120.1° | 119.9° |
| C20 | C19 | N24 | H13 | 120.1° | 120.0° |
| C20 | C19 | H12 | H13 | 119.7° | 120.0° |
| C19 | C20 | N23 | H16 | 58.8° | 95.0° |
| C20 | C19 | N24 | H17 | 180.0° | 56.0° |
| C20 | C19 | N24 | H18 | 60.0° | 180.0° |
| C16 | C8 | C13 | C11 | 0.6° | 0.2° |
| C16 | C8 | C13 | H8 | 180.0° | 179.8° |
| C16 | C8 | C13 | C14 | 177.7° | 179.8° |
| C11 | C13 | C8 | C14 | 177.1° | 179.9° |
| C11 | C13 | C14 | C10 | 7.3° | 130.0° |
| C11 | C13 | C14 | C12 | 172.6° | 50.1° |
| C11 | C13 | C8 | H8 | 179.5° | 179.9° |
| C8 | C13 | C14 | C10 | 169.7° | 49.9° |
| C8 | C13 | C14 | C12 | 10.3° | 130.0° |
| C8 | C13 | C11 | H11 | 179.0° | 180.0° |
| N24 | C19 | H12 | H13 | 119.7° | 120.0° |
| N24 | C19 | C20 | H14 | 30.3° | 65.0° |
| C19 | N24 | H17 | H18 | 120.0° | 123.9° |
| C13 | C14 | C10 | C12 | 180.0° | 180.0° |
| C13 | C14 | C10 | N22 | 179.6° | 180.0° |
| C13 | C14 | C12 | C5 | 0.0° | 0.0° |
| C13 | C14 | C12 | C17 | 179.6° | 180.0° |
| C14 | C13 | C8 | H8 | 2.3° | 0.0° |
| C13 | C14 | C10 | H10 | 0.4° | 0.1° |
| C14 | C13 | C11 | H11 | 1.5° | 0.1° |
| C14 | C10 | N22 | H10 | 180.0° | 179.9° |
| C10 | C14 | C12 | C5 | 179.9° | 180.0° |
| C10 | C14 | C12 | C17 | 0.3° | 0.1° |
| C14 | C10 | N22 | C17 | 0.2° | 0.0° |
| C14 | C10 | N22 | H15 | 179.8° | 180.0° |
| C12 | C14 | C10 | N22 | 0.3° | 0.1° |
| C14 | C12 | C5 | C17 | 179.6° | 179.9° |
| C14 | C12 | C5 | C4 | 179.8° | 180.0° |
| C14 | C12 | C17 | N22 | 0.2° | 0.0° |
| C14 | C12 | C17 | N21 | 179.8° | 179.8° |
| C14 | C12 | C5 | H5 | 0.2° | 0.0° |
| C12 | C14 | C10 | H10 | 179.7° | 179.9° |
| C10 | N22 | C17 | C12 | 0.0° | 0.0° |
| C10 | N22 | C17 | H15 | 180.0° | 180.0° |
| C10 | N22 | C17 | N21 | 180.0° | 179.8° |
| C12 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C12 | C17 | N22 | 179.9° | 180.0° |
| C5 | C12 | C17 | N21 | 0.1° | 0.2° |
| C12 | C5 | C4 | C9 | 0.4° | 0.1° |
| C12 | C5 | C4 | H4 | 179.6° | 179.7° |
| C17 | C12 | C5 | C4 | 0.2° | 0.1° |
| C12 | C17 | N22 | N21 | 180.0° | 179.8° |
| C12 | C17 | N21 | C9 | 0.2° | 0.5° |
| C17 | C12 | C5 | H5 | 179.8° | 179.9° |
| C12 | C17 | N22 | H15 | 180.0° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.8° |
| C5 | C4 | C9 | N21 | 0.6° | 0.2° |
| C5 | C4 | C9 | H9 | 179.4° | 179.7° |
| N22 | C17 | N21 | C9 | 179.8° | 179.8° |
| C17 | N22 | C10 | H10 | 179.8° | 179.9° |
| C17 | N21 | C9 | C4 | 0.4° | 0.5° |
| C17 | N21 | C9 | H9 | 179.5° | 179.4° |
| N21 | C17 | N22 | H15 | 0.0° | 0.3° |
| C4 | C9 | N21 | H9 | 180.0° | 179.9° |
| C9 | C4 | C5 | H5 | 179.6° | 180.0° |
| N21 | C9 | C4 | H4 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.2° |
| H1 | C1 | C3 | H3 | 0.2° | 0.2° |
| H2 | C2 | C6 | H6 | 0.3° | 0.0° |
| H3 | C3 | C7 | H7 | 0.5° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.2° |
| H4 | C4 | C9 | H9 | 0.6° | 0.1° |
| H10 | C10 | N22 | H15 | 0.2° | 0.1° |
| H12 | C19 | C20 | H14 | 150.4° | 55.0° |
| H12 | C19 | N24 | H17 | 59.9° | 63.9° |
| H12 | C19 | N24 | H18 | 179.9° | 60.1° |
| H13 | C19 | C20 | H14 | 89.7° | 175.0° |
| H13 | C19 | N24 | H17 | 59.9° | 176.0° |
| H13 | C19 | N24 | H18 | 60.1° | 60.0° |
| H14 | C20 | N23 | H16 | 51.5° | 145.0° |
