DD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | CL8 | sing | 1.74Å | 1.79Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | CL7 | sing | 1.74Å | 1.77Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | N10 | sing | 1.47Å | 1.46Å | |
| O17 | C18 | sing | 1.36Å | 1.38Å | |
| O17 | C16 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.47Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.42Å | 1.48Å | Aromatic |
| C22 | N27 | sing | 1.34Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.41Å | 1.48Å | Aromatic |
| C24 | N29 | sing | 1.38Å | 1.35Å | |
| C24 | N25 | doub | 1.33Å | 1.34Å | Aromatic |
| C26 | N25 | sing | 1.33Å | 1.37Å | Aromatic |
| C26 | N28 | sing | 1.38Å | 1.34Å | |
| C26 | N27 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| N29 | HN2A | sing | 0.97Å | 1.00Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 119.9° |
| C2 | C1 | CL8 | 121.8° | 120.1° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C1 | C2 | C9 | 118.7° | 120.0° |
| C6 | C1 | CL8 | 120.3° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | CL7 | 117.1° | 120.0° |
| C3 | C2 | C9 | 122.8° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C2 | C9 | N10 | 116.4° | 109.4° |
| C2 | C9 | H9 | 107.2° | 109.5° |
| C2 | C9 | H9A | 105.6° | 109.5° |
| C3 | C4 | C5 | 122.1° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | H4 | 119.0° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H4 | 119.0° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | CL7 | 122.1° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C9 | N10 | C11 | 113.8° | 111.0° |
| C9 | N10 | C15 | 118.7° | 111.0° |
| N10 | C9 | H9 | 107.2° | 109.4° |
| N10 | C9 | H9A | 105.6° | 109.4° |
| N10 | C11 | C12 | 114.1° | 109.5° |
| C11 | N10 | C15 | 127.1° | 111.2° |
| N10 | C11 | H11 | 107.9° | 109.4° |
| N10 | C11 | H11A | 106.9° | 109.5° |
| C11 | C12 | C13 | 111.6° | 109.3° |
| C12 | C11 | H11 | 108.0° | 109.5° |
| C12 | C11 | H11A | 106.9° | 109.5° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H12A | 108.3° | 109.5° |
| C15 | C14 | C13 | 115.4° | 109.3° |
| C14 | C15 | N10 | 112.4° | 109.5° |
| C15 | C14 | H14 | 107.6° | 109.5° |
| C15 | C14 | H14A | 106.2° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.5° |
| C14 | C15 | H15A | 107.8° | 109.5° |
| C14 | C13 | C12 | 108.0° | 109.1° |
| C14 | C13 | C16 | 109.4° | 109.5° |
| C13 | C14 | H14 | 107.5° | 109.5° |
| C13 | C14 | H14A | 106.2° | 109.5° |
| C14 | C13 | H13 | 109.7° | 109.5° |
| N10 | C15 | H15 | 108.5° | 109.5° |
| N10 | C15 | H15A | 107.8° | 109.5° |
| C18 | O17 | C16 | 118.0° | 117.0° |
| O17 | C18 | C19 | 122.3° | 120.4° |
| O17 | C18 | C23 | 118.8° | 120.3° |
| O17 | C16 | C13 | 110.4° | 109.4° |
| O17 | C16 | H16 | 109.2° | 109.5° |
| O17 | C16 | H16A | 109.0° | 109.5° |
| C19 | C18 | C23 | 118.8° | 119.3° |
| C18 | C19 | C20 | 120.6° | 120.7° |
| C18 | C19 | H19 | 119.7° | 119.6° |
| C18 | C23 | C22 | 117.8° | 119.6° |
| C18 | C23 | C24 | 124.3° | 122.0° |
| C19 | C20 | C21 | 122.0° | 121.1° |
| C20 | C19 | H19 | 119.7° | 119.7° |
| C19 | C20 | H20 | 119.0° | 119.5° |
| C20 | C21 | C22 | 121.3° | 119.8° |
| C21 | C20 | H20 | 119.0° | 119.4° |
| C20 | C21 | H21 | 119.4° | 120.1° |
| C21 | C22 | C23 | 119.4° | 119.4° |
| C21 | C22 | N27 | 121.4° | 121.8° |
| C22 | C21 | H21 | 119.4° | 120.1° |
| C23 | C22 | N27 | 119.1° | 118.8° |
| C22 | C23 | C24 | 117.9° | 118.3° |
| C22 | N27 | C26 | 119.8° | 120.4° |
| C23 | C24 | N29 | 122.9° | 120.8° |
| C23 | C24 | N25 | 117.4° | 118.4° |
| N29 | C24 | N25 | 119.7° | 120.8° |
| C24 | N29 | HN29 | 109.5° | 120.0° |
| C24 | N29 | HN2A | 109.4° | 120.0° |
| C24 | N25 | C26 | 121.2° | 121.4° |
| N25 | C26 | N28 | 117.8° | 118.6° |
| N25 | C26 | N27 | 124.5° | 122.7° |
| N28 | C26 | N27 | 117.6° | 118.6° |
| C26 | N28 | HN28 | 109.5° | 120.0° |
| C26 | N28 | HN2B | 109.4° | 120.0° |
| C12 | C13 | C16 | 106.9° | 109.5° |
| C12 | C13 | H13 | 112.1° | 109.5° |
| C13 | C12 | H12 | 108.8° | 109.5° |
| C13 | C12 | H12A | 108.3° | 109.5° |
| C16 | C13 | H13 | 110.8° | 109.6° |
| C13 | C16 | H16 | 109.2° | 109.5° |
| C13 | C16 | H16A | 109.0° | 109.5° |
| H9 | C9 | H9A | 115.1° | 109.5° |
| H11 | C11 | H11A | 113.2° | 109.5° |
| H14 | C14 | H14A | 114.2° | 109.6° |
| H15 | C15 | H15A | 111.8° | 109.4° |
| H12 | C12 | H12A | 111.1° | 109.6° |
| H16 | C16 | H16A | 110.2° | 109.5° |
| HN29 | N29 | HN2A | 109.5° | 120.0° |
| HN28 | N28 | HN2B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | CL8 | 177.1° | 179.8° |
| C1 | C2 | C3 | C9 | 176.7° | 179.9° |
| C1 | C2 | C3 | C4 | 1.7° | 0.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | CL7 | 179.4° | 180.0° |
| C1 | C2 | C9 | N10 | 97.5° | 76.4° |
| C1 | C2 | C3 | H3 | 178.3° | 180.0° |
| C1 | C2 | C9 | H9 | 22.5° | 43.6° |
| C1 | C2 | C9 | H9A | 145.7° | 163.7° |
| C6 | C1 | C2 | C3 | 1.7° | 0.1° |
| C6 | C1 | C2 | C9 | 178.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | CL7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.7° | 179.9° |
| CL8 | C1 | C2 | C3 | 178.8° | 179.7° |
| CL8 | C1 | C2 | C9 | 4.3° | 0.2° |
| CL8 | C1 | C6 | C5 | 177.9° | 179.7° |
| CL8 | C1 | C6 | CL7 | 2.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C3 | C2 | C9 | N10 | 85.8° | 103.7° |
| C2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C3 | C2 | C9 | H9 | 154.2° | 136.3° |
| C3 | C2 | C9 | H9A | 31.0° | 16.2° |
| C9 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C9 | N10 | H9 | 120.0° | 120.0° |
| C2 | C9 | N10 | H9A | 116.8° | 120.0° |
| C2 | C9 | N10 | C11 | 142.8° | 164.2° |
| C2 | C9 | N10 | C15 | 43.6° | 71.7° |
| C9 | C2 | C3 | H3 | 1.6° | 0.1° |
| C2 | C9 | H9 | H9A | 117.1° | 120.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | CL7 | 179.5° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 179.9° |
| CL7 | C6 | C5 | H5 | 0.5° | 0.1° |
| C9 | N10 | C11 | C15 | 173.0° | 124.0° |
| C9 | N10 | C11 | C12 | 178.3° | 174.2° |
| C9 | N10 | C15 | C14 | 172.5° | 174.2° |
| N10 | C9 | H9 | H9A | 117.1° | 120.0° |
| C9 | N10 | C11 | H11 | 61.7° | 54.2° |
| C9 | N10 | C11 | H11A | 60.3° | 65.8° |
| C9 | N10 | C15 | H15 | 67.5° | 54.2° |
| C9 | N10 | C15 | H15A | 53.8° | 65.8° |
| N10 | C11 | C12 | H11 | 120.0° | 119.9° |
| N10 | C11 | C12 | H11A | 117.9° | 120.0° |
| C11 | N10 | C15 | C14 | 0.2° | 61.8° |
| N10 | C11 | C12 | C13 | 36.9° | 59.2° |
| C11 | N10 | C9 | H9 | 22.8° | 44.2° |
| C11 | N10 | C9 | H9A | 100.5° | 75.8° |
| N10 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | N10 | C15 | H15 | 119.8° | 178.2° |
| C11 | N10 | C15 | H15A | 118.9° | 58.3° |
| N10 | C11 | C12 | H12 | 83.2° | 60.7° |
| N10 | C11 | C12 | H12A | 156.0° | 179.1° |
| C11 | C12 | C13 | C14 | 62.0° | 57.7° |
| C12 | C11 | N10 | C15 | 5.2° | 61.8° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 119.1° | 119.9° |
| C11 | C12 | C13 | C16 | 179.6° | 177.6° |
| C12 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | C12 | C13 | H13 | 58.9° | 62.2° |
| C11 | C12 | H12 | H12A | 119.2° | 120.0° |
| C15 | C14 | C13 | H14 | 120.0° | 119.9° |
| C15 | C14 | C13 | H14A | 117.3° | 119.9° |
| C14 | C15 | N10 | H15 | 120.0° | 120.0° |
| C14 | C15 | N10 | H15A | 118.7° | 120.1° |
| C15 | C14 | C13 | C12 | 57.7° | 57.7° |
| C15 | C14 | C13 | C16 | 173.7° | 177.5° |
| C15 | C14 | H14 | H14A | 117.6° | 120.1° |
| C14 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C14 | C13 | H13 | 64.7° | 62.2° |
| C13 | C14 | C15 | N10 | 26.6° | 59.2° |
| C14 | C13 | C16 | O17 | 178.8° | 175.0° |
| C14 | C13 | C12 | C16 | 117.6° | 119.9° |
| C14 | C13 | C12 | H13 | 120.9° | 119.9° |
| C14 | C13 | C16 | H13 | 121.0° | 120.2° |
| C13 | C14 | H14 | H14A | 117.6° | 120.1° |
| C13 | C14 | C15 | H15 | 146.6° | 179.2° |
| C13 | C14 | C15 | H15A | 92.1° | 60.9° |
| C14 | C13 | C12 | H12 | 58.0° | 62.3° |
| C14 | C13 | C12 | H12A | 178.9° | 177.6° |
| C14 | C13 | C16 | H16 | 58.8° | 65.0° |
| C14 | C13 | C16 | H16A | 61.5° | 55.0° |
| C15 | N10 | C9 | H9 | 163.6° | 168.3° |
| C15 | N10 | C9 | H9A | 73.2° | 48.3° |
| C15 | N10 | C11 | H11 | 125.3° | 178.2° |
| C15 | N10 | C11 | H11A | 112.7° | 58.3° |
| N10 | C15 | C14 | H14 | 146.6° | 179.1° |
| N10 | C15 | C14 | H14A | 90.8° | 60.7° |
| N10 | C15 | H15 | H15A | 118.8° | 120.0° |
| O17 | C18 | C19 | C23 | 178.6° | 179.8° |
| O17 | C18 | C19 | C20 | 178.0° | 180.0° |
| O17 | C18 | C23 | C22 | 179.2° | 179.8° |
| O17 | C18 | C23 | C24 | 0.8° | 0.0° |
| C18 | O17 | C16 | C13 | 175.0° | 180.0° |
| O17 | C18 | C19 | H19 | 2.0° | 0.0° |
| C18 | O17 | C16 | H16 | 55.0° | 60.0° |
| C18 | O17 | C16 | H16A | 65.4° | 60.0° |
| C16 | O17 | C18 | C19 | 9.0° | 0.1° |
| C16 | O17 | C18 | C23 | 172.5° | 179.7° |
| O17 | C16 | C13 | C12 | 62.2° | 65.4° |
| O17 | C16 | C13 | H16 | 120.0° | 120.0° |
| O17 | C16 | C13 | H16A | 119.6° | 120.0° |
| O17 | C16 | C13 | H13 | 60.2° | 54.8° |
| O17 | C16 | H16 | H16A | 119.6° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.3° | 0.0° |
| C19 | C18 | C23 | C22 | 0.6° | 0.5° |
| C19 | C18 | C23 | C24 | 179.4° | 179.7° |
| C18 | C19 | C20 | H20 | 178.7° | 180.0° |
| C23 | C18 | C19 | C20 | 0.5° | 0.3° |
| C18 | C23 | C22 | C21 | 1.0° | 0.5° |
| C18 | C23 | C22 | C24 | 180.0° | 179.8° |
| C18 | C23 | C22 | N27 | 179.5° | 179.8° |
| C18 | C23 | C24 | N29 | 0.4° | 0.0° |
| C18 | C23 | C24 | N25 | 177.5° | 180.0° |
| C23 | C18 | C19 | H19 | 179.5° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| C19 | C20 | C21 | H21 | 179.2° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.2° |
| C20 | C21 | C22 | N27 | 179.8° | 180.0° |
| C21 | C20 | C19 | H19 | 178.7° | 180.0° |
| C21 | C22 | C23 | N27 | 179.5° | 179.8° |
| C21 | C22 | C23 | C24 | 179.0° | 179.8° |
| C21 | C22 | N27 | C26 | 178.5° | 180.0° |
| C22 | C21 | C20 | H20 | 179.2° | 180.0° |
| C22 | C23 | C24 | N29 | 179.7° | 179.7° |
| C22 | C23 | C24 | N25 | 2.5° | 0.3° |
| C23 | C22 | N27 | C26 | 2.0° | 0.2° |
| C23 | C22 | C21 | H21 | 179.7° | 179.8° |
| N27 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | N27 | C26 | N25 | 2.8° | 0.8° |
| C22 | N27 | C26 | N28 | 179.9° | 179.7° |
| N27 | C22 | C21 | H21 | 0.2° | 0.0° |
| C23 | C24 | N29 | N25 | 177.1° | 180.0° |
| C23 | C24 | N25 | C26 | 2.0° | 0.8° |
| C23 | C24 | N29 | HN29 | 47.0° | 21.1° |
| C23 | C24 | N29 | HN2A | 73.0° | 158.9° |
| N29 | C24 | N25 | C26 | 179.2° | 179.2° |
| C24 | N29 | HN29 | HN2A | 120.0° | 180.0° |
| C24 | N25 | C26 | N28 | 178.0° | 180.0° |
| C24 | N25 | C26 | N27 | 0.7° | 1.1° |
| N25 | C24 | N29 | HN29 | 130.1° | 158.9° |
| N25 | C24 | N29 | HN2A | 109.9° | 21.1° |
| N25 | C26 | N28 | N27 | 177.5° | 179.0° |
| N25 | C26 | N28 | HN28 | 179.6° | 0.0° |
| N25 | C26 | N28 | HN2B | 59.6° | 180.0° |
| C26 | N28 | HN28 | HN2B | 120.0° | 179.9° |
| N27 | C26 | N28 | HN28 | 2.9° | 179.0° |
| N27 | C26 | N28 | HN2B | 122.9° | 1.0° |
| C12 | C13 | C16 | H13 | 122.4° | 120.2° |
| C13 | C12 | C11 | H11 | 156.9° | 179.2° |
| C13 | C12 | C11 | H11A | 81.1° | 60.8° |
| C12 | C13 | C14 | H14 | 177.8° | 177.6° |
| C12 | C13 | C14 | H14A | 59.6° | 62.2° |
| C13 | C12 | H12 | H12A | 119.1° | 120.1° |
| C12 | C13 | C16 | H16 | 57.8° | 54.6° |
| C12 | C13 | C16 | H16A | 178.2° | 174.6° |
| C16 | C13 | C14 | H14 | 66.3° | 62.5° |
| C16 | C13 | C14 | H14A | 56.3° | 57.6° |
| C16 | C13 | C12 | H12 | 59.6° | 57.6° |
| C16 | C13 | C12 | H12A | 61.3° | 62.6° |
| C13 | C16 | H16 | H16A | 119.6° | 120.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 36.9° | 59.2° |
| H11 | C11 | C12 | H12A | 84.0° | 60.9° |
| H11A | C11 | C12 | H12 | 158.9° | 179.2° |
| H11A | C11 | C12 | H12A | 38.0° | 59.1° |
| H14 | C14 | C15 | H15 | 93.4° | 60.9° |
| H14 | C14 | C15 | H15A | 27.9° | 59.1° |
| H14 | C14 | C13 | H13 | 55.4° | 57.7° |
| H14A | C14 | C15 | H15 | 29.2° | 59.3° |
| H14A | C14 | C15 | H15A | 150.5° | 179.2° |
| H14A | C14 | C13 | H13 | 178.0° | 177.8° |
| H19 | C19 | C20 | H20 | 1.3° | 0.0° |
| H20 | C20 | C21 | H21 | 0.8° | 0.0° |
| H13 | C13 | C12 | H12 | 178.9° | 177.8° |
| H13 | C13 | C12 | H12A | 60.2° | 57.7° |
| H13 | C13 | C16 | H16 | 179.8° | 174.8° |
| H13 | C13 | C16 | H16A | 59.4° | 65.2° |
