D46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C17 | sing | 1.74Å | 1.76Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N12 | sing | 1.40Å | 1.45Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.46Å | 1.46Å | |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | sing | 1.46Å | 1.51Å | |
| C9 | O11 | doub | 1.22Å | 1.24Å | |
| C10 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | C19 | doub | 1.37Å | 1.36Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | sing | 1.47Å | 1.49Å | |
| C13 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N20 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | S23 | sing | 1.76Å | 1.71Å | Aromatic |
| S16 | C17 | sing | 1.71Å | 1.69Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| N20 | C21 | sing | 1.31Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C27 | sing | 1.52Å | 1.54Å | |
| C22 | S23 | sing | 1.71Å | 1.72Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.54Å | |
| C24 | N25 | sing | 1.47Å | 1.52Å | |
| N25 | C26 | sing | 1.47Å | 1.51Å | |
| N25 | C28 | sing | 1.47Å | 1.48Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C6 | C1 | H1 | 120.1° | 119.9° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| CL1 | C17 | S16 | 122.9° | 124.5° |
| CL1 | C17 | C18 | 122.8° | 124.5° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | C7 | 118.2° | 120.1° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C4 | C3 | C7 | 121.7° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.8° |
| C3 | C4 | N12 | 118.8° | 120.1° |
| C3 | C7 | N8 | 111.8° | 109.5° |
| C3 | C7 | H7 | 108.7° | 109.5° |
| C3 | C7 | H7A | 108.7° | 109.5° |
| C5 | C4 | N12 | 121.5° | 120.1° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | N12 | C13 | 125.3° | 120.0° |
| C4 | N12 | HN12 | 117.3° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C7 | N8 | C9 | 116.7° | 120.0° |
| N8 | C7 | H7 | 108.7° | 109.5° |
| N8 | C7 | H7A | 108.7° | 109.4° |
| C7 | N8 | HN8 | 121.6° | 120.0° |
| N8 | C9 | C10 | 118.0° | 120.0° |
| N8 | C9 | O11 | 122.8° | 120.0° |
| C9 | N8 | HN8 | 121.6° | 120.0° |
| C10 | C9 | O11 | 118.6° | 120.0° |
| C9 | C10 | S16 | 112.6° | 125.5° |
| C9 | C10 | C19 | 132.5° | 125.4° |
| S16 | C10 | C19 | 114.9° | 109.1° |
| C10 | S16 | C17 | 88.9° | 91.6° |
| C10 | C19 | C18 | 110.3° | 113.3° |
| C10 | C19 | H19 | 124.9° | 123.4° |
| N12 | C13 | C14 | 114.6° | 120.0° |
| N12 | C13 | O15 | 124.0° | 119.9° |
| C13 | N12 | HN12 | 117.3° | 120.0° |
| C14 | C13 | O15 | 121.3° | 120.1° |
| C13 | C14 | N20 | 122.5° | 125.5° |
| C13 | C14 | S23 | 119.1° | 125.6° |
| N20 | C14 | S23 | 118.4° | 108.9° |
| C14 | N20 | C21 | 108.1° | 116.8° |
| C14 | S23 | C22 | 86.4° | 90.3° |
| S16 | C17 | C18 | 114.3° | 110.9° |
| C17 | C18 | C19 | 111.6° | 115.1° |
| C17 | C18 | H18 | 124.2° | 122.4° |
| C19 | C18 | H18 | 124.2° | 122.5° |
| C18 | C19 | H19 | 124.8° | 123.4° |
| N20 | C21 | C22 | 114.6° | 114.3° |
| N20 | C21 | C27 | 123.2° | 124.1° |
| C22 | C21 | C27 | 122.1° | 121.6° |
| C21 | C22 | S23 | 112.5° | 109.7° |
| C21 | C22 | C24 | 122.7° | 124.2° |
| C21 | C27 | C26 | 115.0° | 108.2° |
| C21 | C27 | H27 | 107.7° | 109.8° |
| C21 | C27 | H27A | 107.7° | 109.7° |
| S23 | C22 | C24 | 124.7° | 126.1° |
| C22 | C24 | N25 | 113.1° | 108.5° |
| C22 | C24 | H24 | 108.3° | 109.6° |
| C22 | C24 | H24A | 108.3° | 109.6° |
| C24 | N25 | C26 | 116.0° | 110.9° |
| C24 | N25 | C28 | 114.1° | 111.0° |
| N25 | C24 | H24 | 108.3° | 109.7° |
| N25 | C24 | H24A | 108.3° | 109.6° |
| C26 | N25 | C28 | 110.7° | 111.0° |
| N25 | C26 | C27 | 113.2° | 109.6° |
| N25 | C26 | H26 | 108.2° | 109.5° |
| N25 | C26 | H26A | 108.2° | 109.5° |
| N25 | C28 | H28 | 109.5° | 109.4° |
| N25 | C28 | H28A | 109.5° | 109.5° |
| N25 | C28 | H28B | 109.5° | 109.4° |
| C27 | C26 | H26 | 108.3° | 109.5° |
| C27 | C26 | H26A | 108.2° | 109.4° |
| C26 | C27 | H27 | 107.7° | 109.7° |
| C26 | C27 | H27A | 107.7° | 109.7° |
| H7 | C7 | H7A | 110.3° | 109.5° |
| H24 | C24 | H24A | 110.7° | 109.8° |
| H26 | C26 | H26A | 110.7° | 109.4° |
| H27 | C27 | H27A | 111.2° | 109.8° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.4° | 109.5° |
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 | 0.6° | 0.0° |
| C1 | C2 | C3 | C7 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.1° | 0.0° |
| C2 | C1 | C6 | H6 | 177.9° | 180.0° |
| C6 | C1 | C2 | C3 | 2.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 178.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| CL1 | C17 | S16 | C10 | 176.7° | 180.0° |
| CL1 | C17 | S16 | C18 | 177.5° | 180.0° |
| CL1 | C17 | C18 | C19 | 176.4° | 179.8° |
| CL1 | C17 | C18 | H18 | 3.6° | 0.0° |
| C2 | C3 | C4 | C7 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | N12 | 179.2° | 180.0° |
| C2 | C3 | C7 | N8 | 47.5° | 100.0° |
| C3 | C2 | C1 | H1 | 177.9° | 179.7° |
| C2 | C3 | C7 | H7 | 167.5° | 20.0° |
| C2 | C3 | C7 | H7A | 72.5° | 140.0° |
| C3 | C4 | C5 | N12 | 178.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C4 | C3 | C7 | N8 | 133.1° | 80.0° |
| C3 | C4 | N12 | C13 | 121.1° | 145.3° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C4 | C3 | C7 | H7 | 13.1° | 160.0° |
| C4 | C3 | C7 | H7A | 106.9° | 40.0° |
| C3 | C4 | N12 | HN12 | 58.9° | 34.6° |
| C7 | C3 | C4 | C5 | 179.8° | 179.9° |
| C7 | C3 | C4 | N12 | 1.5° | 0.0° |
| C3 | C7 | N8 | H7 | 120.0° | 120.0° |
| C3 | C7 | N8 | H7A | 120.0° | 120.0° |
| C3 | C7 | N8 | C9 | 164.7° | 180.0° |
| C7 | C3 | C2 | H2 | 1.2° | 0.0° |
| C3 | C7 | H7 | H7A | 119.0° | 120.0° |
| C3 | C7 | N8 | HN8 | 15.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | N12 | C13 | 57.2° | 34.8° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | N12 | HN12 | 122.8° | 145.3° |
| N12 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C4 | N12 | C13 | C14 | 167.5° | 175.5° |
| C4 | N12 | C13 | O15 | 9.0° | 4.5° |
| N12 | C4 | C5 | H5 | 0.9° | 0.1° |
| C5 | C6 | C1 | H1 | 177.9° | 179.8° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | C10 | 156.7° | 180.0° |
| C7 | N8 | C9 | O11 | 14.7° | 0.0° |
| N8 | C7 | H7 | H7A | 119.0° | 120.0° |
| N8 | C9 | C10 | O11 | 171.8° | 180.0° |
| N8 | C9 | C10 | S16 | 168.6° | 0.0° |
| N8 | C9 | C10 | C19 | 9.7° | 179.8° |
| C9 | N8 | C7 | H7 | 75.3° | 60.0° |
| C9 | N8 | C7 | H7A | 44.7° | 60.0° |
| C9 | C10 | S16 | C19 | 178.6° | 179.8° |
| C9 | C10 | S16 | C17 | 178.3° | 180.0° |
| C9 | C10 | C19 | C18 | 178.4° | 179.8° |
| C10 | C9 | N8 | HN8 | 23.3° | 0.0° |
| C9 | C10 | C19 | H19 | 1.6° | 0.0° |
| O11 | C9 | C10 | S16 | 3.2° | 180.0° |
| O11 | C9 | C10 | C19 | 178.6° | 0.2° |
| O11 | C9 | N8 | HN8 | 165.3° | 180.0° |
| C10 | S16 | C17 | C18 | 0.8° | 0.0° |
| S16 | C10 | C19 | C18 | 0.2° | 0.4° |
| S16 | C10 | C19 | H19 | 179.8° | 179.7° |
| C19 | C10 | S16 | C17 | 0.3° | 0.3° |
| C10 | C19 | C18 | C17 | 0.8° | 0.4° |
| C10 | C19 | C18 | H19 | 180.0° | 179.8° |
| C10 | C19 | C18 | H18 | 179.3° | 179.8° |
| N12 | C13 | C14 | O15 | 176.6° | 180.0° |
| N12 | C13 | C14 | N20 | 3.8° | 180.0° |
| N12 | C13 | C14 | S23 | 172.8° | 0.3° |
| C13 | C14 | N20 | S23 | 176.6° | 179.7° |
| C13 | C14 | N20 | C21 | 177.0° | 180.0° |
| C13 | C14 | S23 | C22 | 178.4° | 179.9° |
| C14 | C13 | N12 | HN12 | 12.5° | 4.4° |
| O15 | C13 | C14 | N20 | 179.6° | 0.0° |
| O15 | C13 | C14 | S23 | 3.8° | 179.7° |
| O15 | C13 | N12 | HN12 | 171.0° | 175.5° |
| C14 | N20 | C21 | C22 | 1.6° | 0.0° |
| C14 | N20 | C21 | C27 | 178.6° | 180.0° |
| N20 | C14 | S23 | C22 | 1.7° | 0.4° |
| S23 | C14 | N20 | C21 | 0.4° | 0.3° |
| C14 | S23 | C22 | C21 | 2.4° | 0.4° |
| C14 | S23 | C22 | C24 | 180.0° | 179.8° |
| S16 | C17 | C18 | C19 | 1.0° | 0.2° |
| S16 | C17 | C18 | H18 | 179.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.2° | 179.7° |
| N20 | C21 | C22 | C27 | 177.1° | 180.0° |
| N20 | C21 | C22 | S23 | 2.9° | 0.3° |
| N20 | C21 | C22 | C24 | 179.5° | 179.9° |
| N20 | C21 | C27 | C26 | 172.4° | 163.2° |
| N20 | C21 | C27 | H27 | 67.6° | 77.1° |
| N20 | C21 | C27 | H27A | 52.4° | 43.6° |
| C21 | C22 | S23 | C24 | 177.6° | 179.8° |
| C21 | C22 | C24 | N25 | 16.7° | 16.1° |
| C22 | C21 | C27 | C26 | 10.8° | 16.8° |
| C21 | C22 | C24 | H24 | 103.3° | 103.7° |
| C21 | C22 | C24 | H24A | 136.7° | 135.7° |
| C22 | C21 | C27 | H27 | 109.2° | 103.0° |
| C22 | C21 | C27 | H27A | 130.8° | 136.4° |
| C27 | C21 | C22 | S23 | 179.9° | 179.7° |
| C27 | C21 | C22 | C24 | 2.4° | 0.2° |
| C21 | C27 | C26 | N25 | 33.5° | 50.7° |
| C21 | C27 | C26 | H27 | 120.0° | 119.7° |
| C21 | C27 | C26 | H27A | 120.0° | 119.6° |
| C21 | C27 | C26 | H26 | 86.5° | 69.4° |
| C21 | C27 | C26 | H26A | 153.5° | 170.7° |
| C21 | C27 | H27 | H27A | 117.7° | 120.7° |
| S23 | C22 | C24 | N25 | 165.9° | 164.1° |
| S23 | C22 | C24 | H24 | 74.1° | 76.1° |
| S23 | C22 | C24 | H24A | 46.0° | 44.5° |
| C22 | C24 | N25 | H24 | 120.0° | 119.7° |
| C22 | C24 | N25 | H24A | 120.0° | 119.7° |
| C22 | C24 | N25 | C26 | 40.7° | 51.0° |
| C22 | C24 | N25 | C28 | 171.2° | 174.9° |
| C22 | C24 | H24 | H24A | 118.5° | 120.5° |
| C24 | N25 | C26 | C28 | 132.1° | 123.9° |
| C24 | N25 | C26 | C27 | 49.8° | 72.1° |
| N25 | C24 | H24 | H24A | 118.5° | 120.5° |
| C24 | N25 | C26 | H26 | 70.2° | 47.9° |
| C24 | N25 | C26 | H26A | 169.8° | 167.9° |
| C24 | N25 | C28 | H28 | 180.0° | 56.1° |
| C24 | N25 | C28 | H28A | 60.0° | 176.1° |
| C24 | N25 | C28 | H28B | 60.0° | 63.9° |
| N25 | C26 | C27 | H26 | 120.0° | 120.1° |
| N25 | C26 | C27 | H26A | 120.0° | 120.0° |
| C26 | N25 | C24 | H24 | 79.3° | 68.7° |
| C26 | N25 | C24 | H24A | 160.7° | 170.7° |
| N25 | C26 | H26 | H26A | 118.4° | 120.0° |
| N25 | C26 | C27 | H27 | 86.5° | 69.0° |
| N25 | C26 | C27 | H27A | 153.5° | 170.3° |
| C26 | N25 | C28 | H28 | 46.9° | 179.9° |
| C26 | N25 | C28 | H28A | 73.1° | 60.2° |
| C26 | N25 | C28 | H28B | 166.9° | 59.9° |
| C28 | N25 | C26 | C27 | 178.1° | 164.0° |
| C28 | N25 | C24 | H24 | 51.2° | 55.1° |
| C28 | N25 | C24 | H24A | 68.8° | 65.5° |
| C28 | N25 | C26 | H26 | 61.9° | 76.0° |
| C28 | N25 | C26 | H26A | 58.1° | 44.0° |
| N25 | C28 | H28 | H28A | 120.0° | 120.0° |
| N25 | C28 | H28 | H28B | 120.0° | 119.9° |
| N25 | C28 | H28A | H28B | 120.0° | 120.0° |
| C27 | C26 | H26 | H26A | 118.5° | 119.9° |
| C26 | C27 | H27 | H27A | 117.8° | 120.6° |
| H1 | C1 | C2 | H2 | 2.1° | 0.3° |
| H1 | C1 | C6 | H6 | 2.1° | 0.3° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H7 | C7 | N8 | HN8 | 104.6° | 120.1° |
| H7A | C7 | N8 | HN8 | 135.3° | 120.0° |
| H18 | C18 | C19 | H19 | 0.7° | 0.0° |
| H26 | C26 | C27 | H27 | 153.5° | 170.9° |
| H26 | C26 | C27 | H27A | 33.5° | 50.3° |
| H26A | C26 | C27 | H27 | 33.5° | 51.0° |
| H26A | C26 | C27 | H27A | 86.5° | 69.6° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
