EDB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | CL66 | sing | 1.74Å | 1.79Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | CL64 | sing | 1.74Å | 1.77Å | |
| C6 | N42 | sing | 1.40Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | |
| C13 | N17 | sing | 1.38Å | 1.35Å | |
| C13 | C47 | sing | 1.46Å | 1.50Å | |
| C14 | C15 | sing | 1.40Å | 1.40Å | |
| C15 | N16 | sing | 1.38Å | 1.37Å | |
| C15 | N36 | doub | 1.33Å | 1.37Å | |
| N16 | N17 | sing | 1.40Å | 1.39Å | |
| N16 | C23 | sing | 1.40Å | 1.36Å | |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C56 | sing | 1.51Å | 1.52Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| N36 | C38 | sing | 1.34Å | 1.34Å | |
| C38 | O40 | doub | 1.22Å | 1.22Å | |
| C38 | N42 | sing | 1.35Å | 1.33Å | |
| C45 | S46 | sing | 1.71Å | 1.74Å | Aromatic |
| C45 | C49 | doub | 1.34Å | 1.42Å | Aromatic |
| S46 | C47 | sing | 1.76Å | 1.75Å | Aromatic |
| C47 | C48 | doub | 1.37Å | 1.39Å | Aromatic |
| C48 | C49 | sing | 1.38Å | 1.38Å | Aromatic |
| C56 | C58 | sing | 1.51Å | 1.51Å | |
| C58 | O60 | doub | 1.21Å | 1.22Å | |
| C58 | N62 | sing | 1.35Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N42 | HN42 | sing | 0.97Å | 1.00Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å | |
| C56 | H56 | sing | 1.09Å | 1.10Å | |
| C56 | H56A | sing | 1.09Å | 1.10Å | |
| N62 | HN62 | sing | 0.97Å | 1.00Å | |
| N62 | HN6A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C1 | C6 | C5 | 117.4° | 119.9° |
| C1 | C6 | N42 | 122.9° | 120.1° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.2° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C2 | C3 | H3 | 120.8° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | CL66 | 121.9° | 120.0° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C5 | C4 | CL66 | 117.8° | 120.0° |
| C4 | C5 | C6 | 122.5° | 119.9° |
| C4 | C5 | CL64 | 120.6° | 120.0° |
| C6 | C5 | CL64 | 116.9° | 120.0° |
| C5 | C6 | N42 | 119.4° | 120.0° |
| C6 | N42 | C38 | 128.4° | 120.0° |
| C6 | N42 | HN42 | 115.8° | 120.0° |
| C14 | C13 | N17 | 115.2° | 108.2° |
| C14 | C13 | C47 | 122.7° | 125.9° |
| C13 | C14 | C15 | 103.2° | 108.1° |
| C13 | C14 | H14 | 128.4° | 126.0° |
| N17 | C13 | C47 | 122.0° | 125.9° |
| C13 | N17 | N16 | 102.1° | 108.1° |
| C13 | N17 | HN17 | 112.0° | 126.0° |
| C13 | C47 | S46 | 123.8° | 125.5° |
| C13 | C47 | C48 | 123.1° | 125.5° |
| C14 | C15 | N16 | 107.9° | 107.8° |
| C14 | C15 | N36 | 132.1° | 126.1° |
| C15 | C14 | H14 | 128.4° | 126.0° |
| N16 | C15 | N36 | 120.0° | 126.1° |
| C15 | N16 | N17 | 111.6° | 107.9° |
| C15 | N16 | C23 | 128.6° | 126.0° |
| C15 | N36 | C38 | 122.1° | 120.0° |
| N17 | N16 | C23 | 119.7° | 126.1° |
| N16 | N17 | HN17 | 112.0° | 125.9° |
| N16 | C23 | C24 | 123.5° | 120.1° |
| N16 | C23 | C28 | 123.2° | 120.1° |
| C24 | C23 | C28 | 113.3° | 119.8° |
| C23 | C24 | C25 | 123.4° | 119.9° |
| C23 | C24 | H24 | 118.3° | 120.0° |
| C23 | C28 | C27 | 124.8° | 119.9° |
| C23 | C28 | H28 | 117.6° | 120.0° |
| C24 | C25 | C26 | 121.0° | 120.0° |
| C24 | C25 | C56 | 119.9° | 120.0° |
| C25 | C24 | H24 | 118.3° | 120.0° |
| C26 | C25 | C56 | 119.1° | 120.0° |
| C25 | C26 | C27 | 117.5° | 120.2° |
| C25 | C26 | H26 | 121.3° | 119.9° |
| C25 | C56 | C58 | 111.7° | 109.5° |
| C25 | C56 | H56 | 108.7° | 109.5° |
| C25 | C56 | H56A | 108.7° | 109.4° |
| C26 | C27 | C28 | 120.0° | 120.1° |
| C27 | C26 | H26 | 121.3° | 119.9° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | H28 | 117.6° | 120.0° |
| N36 | C38 | O40 | 122.0° | 120.0° |
| N36 | C38 | N42 | 117.1° | 120.0° |
| O40 | C38 | N42 | 120.9° | 120.0° |
| C38 | N42 | HN42 | 115.8° | 120.0° |
| S46 | C45 | C49 | 106.6° | 111.0° |
| C45 | S46 | C47 | 92.5° | 91.6° |
| S46 | C45 | H45 | 126.7° | 124.5° |
| C45 | C49 | C48 | 119.1° | 115.1° |
| C49 | C45 | H45 | 126.7° | 124.5° |
| C45 | C49 | H49 | 120.5° | 122.5° |
| S46 | C47 | C48 | 113.1° | 109.0° |
| C47 | C48 | C49 | 108.7° | 113.3° |
| C47 | C48 | H48 | 125.7° | 123.3° |
| C49 | C48 | H48 | 125.7° | 123.4° |
| C48 | C49 | H49 | 120.4° | 122.5° |
| C56 | C58 | O60 | 120.8° | 120.0° |
| C56 | C58 | N62 | 116.5° | 120.0° |
| C58 | C56 | H56 | 108.7° | 109.5° |
| C58 | C56 | H56A | 108.7° | 109.4° |
| O60 | C58 | N62 | 122.7° | 120.1° |
| C58 | N62 | HN62 | 120.0° | 120.0° |
| C58 | N62 | HN6A | 120.0° | 120.0° |
| H56 | C56 | H56A | 110.2° | 109.5° |
| HN62 | N62 | HN6A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | C5 | 3.1° | 0.0° |
| C2 | C1 | C6 | N42 | 177.3° | 180.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 2.3° | 0.0° |
| C1 | C6 | C5 | C4 | 2.9° | 0.0° |
| C1 | C6 | C5 | N42 | 174.4° | 180.0° |
| C1 | C6 | C5 | CL64 | 179.5° | 179.9° |
| C1 | C6 | N42 | C38 | 45.8° | 25.5° |
| C6 | C1 | C2 | H2 | 177.7° | 180.0° |
| C1 | C6 | N42 | HN42 | 134.2° | 154.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | CL66 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 177.7° | 179.7° |
| C3 | C4 | C5 | CL66 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | CL64 | 179.3° | 179.9° |
| C4 | C3 | C2 | H2 | 178.9° | 180.0° |
| C4 | C5 | C6 | CL64 | 177.6° | 179.9° |
| C4 | C5 | C6 | N42 | 177.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| CL66 | C4 | C5 | C6 | 178.4° | 180.0° |
| CL66 | C4 | C5 | CL64 | 0.8° | 0.1° |
| CL66 | C4 | C3 | H3 | 0.6° | 0.0° |
| C5 | C6 | N42 | C38 | 140.1° | 154.5° |
| C5 | C6 | C1 | H1 | 176.9° | 179.7° |
| C5 | C6 | N42 | HN42 | 39.9° | 25.6° |
| CL64 | C5 | C6 | N42 | 5.1° | 0.1° |
| C6 | N42 | C38 | N36 | 175.6° | 176.1° |
| C6 | N42 | C38 | O40 | 5.1° | 3.9° |
| C6 | N42 | C38 | HN42 | 180.0° | 179.9° |
| N42 | C6 | C1 | H1 | 2.7° | 0.3° |
| C14 | C13 | N17 | C47 | 176.5° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 0.3° | 0.0° |
| C13 | C14 | C15 | N36 | 177.8° | 180.0° |
| C14 | C13 | N17 | N16 | 0.9° | 0.0° |
| C14 | C13 | C47 | S46 | 178.6° | 180.0° |
| C14 | C13 | C47 | C48 | 1.5° | 0.0° |
| C14 | C13 | N17 | HN17 | 120.9° | 180.0° |
| N17 | C13 | C14 | C15 | 0.8° | 0.0° |
| C13 | N17 | N16 | C15 | 0.7° | 0.0° |
| C13 | N17 | N16 | HN17 | 120.0° | 180.0° |
| C13 | N17 | N16 | C23 | 177.0° | 180.0° |
| N17 | C13 | C47 | S46 | 2.3° | 0.2° |
| N17 | C13 | C47 | C48 | 177.8° | 179.7° |
| N17 | C13 | C14 | H14 | 179.2° | 179.9° |
| C47 | C13 | C14 | C15 | 177.3° | 179.8° |
| C47 | C13 | N17 | N16 | 177.5° | 179.8° |
| C13 | C47 | S46 | C45 | 179.7° | 179.9° |
| C13 | C47 | S46 | C48 | 179.9° | 179.9° |
| C13 | C47 | C48 | C49 | 179.6° | 179.9° |
| C47 | C13 | C14 | H14 | 2.7° | 0.2° |
| C47 | C13 | N17 | HN17 | 62.6° | 0.2° |
| C13 | C47 | C48 | H48 | 0.4° | 0.0° |
| C14 | C15 | N16 | N36 | 178.4° | 180.0° |
| C14 | C15 | N16 | N17 | 0.2° | 0.0° |
| C14 | C15 | N16 | C23 | 177.2° | 180.0° |
| C14 | C15 | N36 | C38 | 26.9° | 5.6° |
| C15 | N16 | N17 | C23 | 177.7° | 180.0° |
| C15 | N16 | C23 | C24 | 140.2° | 180.0° |
| C15 | N16 | C23 | C28 | 41.6° | 0.2° |
| N16 | C15 | N36 | C38 | 151.0° | 174.4° |
| N16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C15 | N16 | N17 | HN17 | 120.7° | 180.0° |
| N36 | C15 | N16 | N17 | 178.6° | 180.0° |
| N36 | C15 | N16 | C23 | 1.1° | 0.0° |
| C15 | N36 | C38 | O40 | 0.2° | 5.6° |
| C15 | N36 | C38 | N42 | 179.5° | 174.4° |
| N36 | C15 | C14 | H14 | 2.2° | 0.1° |
| N17 | N16 | C23 | C24 | 42.5° | 0.0° |
| N17 | N16 | C23 | C28 | 135.7° | 179.7° |
| N16 | C23 | C24 | C28 | 178.3° | 179.7° |
| N16 | C23 | C24 | C25 | 179.4° | 180.0° |
| N16 | C23 | C28 | C27 | 178.9° | 179.7° |
| C23 | N16 | N17 | HN17 | 57.0° | 0.1° |
| N16 | C23 | C24 | H24 | 0.6° | 0.1° |
| N16 | C23 | C28 | H28 | 1.1° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.9° | 0.1° |
| C23 | C24 | C25 | C56 | 179.0° | 180.0° |
| C24 | C23 | C28 | C27 | 0.6° | 0.6° |
| C24 | C23 | C28 | H28 | 179.4° | 179.7° |
| C28 | C23 | C24 | C25 | 1.1° | 0.3° |
| C23 | C28 | C27 | C26 | 0.1° | 0.6° |
| C23 | C28 | C27 | H28 | 180.0° | 179.7° |
| C28 | C23 | C24 | H24 | 178.9° | 179.8° |
| C23 | C28 | C27 | H27 | 179.9° | 179.8° |
| C24 | C25 | C26 | C56 | 179.9° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C24 | C25 | C56 | C58 | 100.4° | 89.9° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| C24 | C25 | C56 | H56 | 19.6° | 150.0° |
| C24 | C25 | C56 | H56A | 139.6° | 30.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.3° |
| C26 | C25 | C56 | C58 | 79.7° | 90.0° |
| C26 | C25 | C24 | H24 | 179.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.7° | 180.0° |
| C26 | C25 | C56 | H56 | 160.3° | 30.0° |
| C26 | C25 | C56 | H56A | 40.3° | 150.0° |
| C56 | C25 | C26 | C27 | 179.7° | 180.0° |
| C25 | C56 | C58 | H56 | 120.0° | 120.0° |
| C25 | C56 | C58 | H56A | 120.0° | 119.9° |
| C25 | C56 | C58 | O60 | 135.7° | 0.0° |
| C25 | C56 | C58 | N62 | 44.9° | 180.0° |
| C56 | C25 | C24 | H24 | 1.0° | 0.1° |
| C56 | C25 | C26 | H26 | 0.3° | 0.0° |
| C25 | C56 | H56 | H56A | 119.1° | 120.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.6° |
| C26 | C27 | C28 | H28 | 179.9° | 179.7° |
| C28 | C27 | C26 | H26 | 179.7° | 179.7° |
| N36 | C38 | O40 | N42 | 179.3° | 180.0° |
| N36 | C38 | N42 | HN42 | 4.4° | 4.0° |
| O40 | C38 | N42 | HN42 | 174.9° | 176.0° |
| S46 | C45 | C49 | H45 | 180.0° | 179.7° |
| C45 | S46 | C47 | C48 | 0.5° | 0.0° |
| S46 | C45 | C49 | C48 | 0.0° | 0.0° |
| S46 | C45 | C49 | H49 | 180.0° | 180.0° |
| C49 | C45 | S46 | C47 | 0.3° | 0.0° |
| C45 | C49 | C48 | C47 | 0.3° | 0.0° |
| C45 | C49 | C48 | H49 | 180.0° | 180.0° |
| C45 | C49 | C48 | H48 | 179.7° | 180.0° |
| S46 | C47 | C48 | C49 | 0.5° | 0.0° |
| C47 | S46 | C45 | H45 | 179.7° | 179.8° |
| S46 | C47 | C48 | H48 | 179.5° | 180.0° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | H49 | 179.7° | 180.0° |
| C48 | C49 | C45 | H45 | 180.0° | 179.8° |
| C56 | C58 | O60 | N62 | 179.5° | 180.0° |
| C58 | C56 | H56 | H56A | 119.1° | 120.0° |
| C56 | C58 | N62 | HN62 | 179.5° | 0.1° |
| C56 | C58 | N62 | HN6A | 0.5° | 180.0° |
| O60 | C58 | C56 | H56 | 104.4° | 120.0° |
| O60 | C58 | C56 | H56A | 15.7° | 119.9° |
| O60 | C58 | N62 | HN62 | 0.0° | 179.9° |
| O60 | C58 | N62 | HN6A | 180.0° | 0.0° |
| N62 | C58 | C56 | H56 | 75.1° | 60.0° |
| N62 | C58 | C56 | H56A | 164.9° | 60.1° |
| C58 | N62 | HN62 | HN6A | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 2.3° | 0.3° |
| H2 | C2 | C3 | H3 | 1.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H45 | C45 | C49 | H49 | 0.0° | 0.3° |
| H48 | C48 | C49 | H49 | 0.4° | 0.0° |
