DD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F58 | C1 | sing | 1.35Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.50Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N15 | sing | 1.47Å | 1.47Å | |
| N15 | C21 | sing | 1.47Å | 1.46Å | |
| N15 | C17 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C28 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C28 | O30 | sing | 1.43Å | 1.45Å | |
| O30 | C32 | sing | 1.36Å | 1.38Å | |
| C32 | C38 | doub | 1.40Å | 1.49Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C45 | sing | 1.41Å | 1.49Å | Aromatic |
| C38 | C37 | sing | 1.42Å | 1.49Å | Aromatic |
| C45 | N54 | sing | 1.38Å | 1.35Å | |
| C45 | N46 | doub | 1.33Å | 1.34Å | Aromatic |
| N46 | C47 | sing | 1.33Å | 1.36Å | Aromatic |
| C47 | N56 | sing | 1.38Å | 1.35Å | |
| C47 | N48 | doub | 1.32Å | 1.36Å | Aromatic |
| N48 | C37 | sing | 1.34Å | 1.35Å | Aromatic |
| C37 | C36 | doub | 1.40Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.36Å | 1.39Å | Aromatic |
| C35 | C34 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| N54 | HN54 | sing | 0.97Å | 1.00Å | |
| N54 | HN5A | sing | 0.97Å | 1.00Å | |
| N56 | HN56 | sing | 0.97Å | 1.00Å | |
| N56 | HN5B | sing | 0.97Å | 1.00Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F58 | C1 | C6 | 119.3° | 120.1° |
| F58 | C1 | C2 | 121.0° | 120.0° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | 117.6° | 120.0° |
| C1 | C2 | C13 | 122.6° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C4 | C3 | 121.2° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C2 | C13 | 119.7° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C2 | C13 | N15 | 119.0° | 109.5° |
| C2 | C13 | H13 | 106.4° | 109.4° |
| C2 | C13 | H13A | 104.2° | 109.5° |
| C13 | N15 | C21 | 123.7° | 111.0° |
| C13 | N15 | C17 | 117.2° | 111.0° |
| N15 | C13 | H13 | 106.4° | 109.5° |
| N15 | C13 | H13A | 104.2° | 109.5° |
| C21 | N15 | C17 | 119.1° | 111.2° |
| N15 | C21 | C20 | 108.6° | 109.6° |
| N15 | C21 | H21 | 109.8° | 109.5° |
| N15 | C21 | H21A | 110.0° | 109.4° |
| N15 | C17 | C18 | 109.0° | 109.6° |
| N15 | C17 | H17 | 109.7° | 109.4° |
| N15 | C17 | H17A | 109.7° | 109.4° |
| C21 | C20 | C19 | 113.0° | 109.3° |
| C20 | C21 | H21 | 109.8° | 109.4° |
| C20 | C21 | H21A | 110.0° | 109.5° |
| C21 | C20 | H20 | 108.3° | 109.5° |
| C21 | C20 | H20A | 107.5° | 109.5° |
| C20 | C19 | C18 | 110.0° | 109.1° |
| C20 | C19 | C28 | 111.4° | 109.5° |
| C19 | C20 | H20 | 108.3° | 109.5° |
| C19 | C20 | H20A | 107.5° | 109.5° |
| C20 | C19 | H19 | 109.4° | 109.5° |
| C18 | C19 | C28 | 113.9° | 109.5° |
| C19 | C18 | C17 | 113.6° | 109.3° |
| C18 | C19 | H19 | 106.7° | 109.5° |
| C19 | C18 | H18 | 108.1° | 109.5° |
| C19 | C18 | H18A | 107.2° | 109.5° |
| C19 | C28 | O30 | 118.9° | 109.4° |
| C28 | C19 | H19 | 105.1° | 109.6° |
| C19 | C28 | H28 | 106.4° | 109.5° |
| C19 | C28 | H28A | 104.3° | 109.4° |
| C17 | C18 | H18 | 108.1° | 109.5° |
| C17 | C18 | H18A | 107.2° | 109.5° |
| C18 | C17 | H17 | 109.6° | 109.5° |
| C18 | C17 | H17A | 109.8° | 109.5° |
| C28 | O30 | C32 | 121.8° | 117.0° |
| O30 | C28 | H28 | 106.4° | 109.5° |
| O30 | C28 | H28A | 104.3° | 109.5° |
| O30 | C32 | C38 | 121.3° | 120.4° |
| O30 | C32 | C34 | 122.8° | 120.3° |
| C38 | C32 | C34 | 115.9° | 119.3° |
| C32 | C38 | C45 | 123.9° | 122.0° |
| C32 | C38 | C37 | 119.7° | 119.7° |
| C32 | C34 | C35 | 122.4° | 120.7° |
| C32 | C34 | H34 | 118.8° | 119.7° |
| C45 | C38 | C37 | 116.4° | 118.4° |
| C38 | C45 | N54 | 122.2° | 120.8° |
| C38 | C45 | N46 | 118.5° | 118.3° |
| C38 | C37 | N48 | 119.1° | 118.8° |
| C38 | C37 | C36 | 119.7° | 119.5° |
| N54 | C45 | N46 | 119.3° | 120.8° |
| C45 | N54 | HN54 | 109.5° | 120.0° |
| C45 | N54 | HN5A | 109.5° | 120.0° |
| C45 | N46 | C47 | 122.1° | 121.5° |
| N46 | C47 | N56 | 118.0° | 118.7° |
| N46 | C47 | N48 | 123.2° | 122.7° |
| N56 | C47 | N48 | 118.8° | 118.6° |
| C47 | N56 | HN56 | 109.5° | 120.0° |
| C47 | N56 | HN5B | 109.5° | 120.0° |
| C47 | N48 | C37 | 120.8° | 120.4° |
| N48 | C37 | C36 | 121.3° | 121.8° |
| C37 | C36 | C35 | 119.1° | 119.8° |
| C37 | C36 | H36 | 120.5° | 120.1° |
| C36 | C35 | C34 | 123.3° | 121.1° |
| C35 | C36 | H36 | 120.5° | 120.1° |
| C36 | C35 | H35 | 118.3° | 119.4° |
| C34 | C35 | H35 | 118.4° | 119.5° |
| C35 | C34 | H34 | 118.8° | 119.6° |
| H13 | C13 | H13A | 117.2° | 109.5° |
| H21 | C21 | H21A | 108.8° | 109.5° |
| H20 | C20 | H20A | 112.2° | 109.5° |
| H18 | C18 | H18A | 112.8° | 109.5° |
| H17 | C17 | H17A | 109.1° | 109.4° |
| H28 | C28 | H28A | 117.2° | 109.5° |
| HN54 | N54 | HN5A | 109.5° | 120.0° |
| HN56 | N56 | HN5B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F58 | C1 | C6 | C2 | 179.3° | 179.7° |
| F58 | C1 | C6 | C5 | 179.8° | 180.0° |
| F58 | C1 | C2 | C3 | 179.0° | 179.8° |
| F58 | C1 | C2 | C13 | 1.9° | 0.1° |
| F58 | C1 | C6 | H6 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.6° |
| C6 | C1 | C2 | C13 | 178.8° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.9° | 0.3° |
| C1 | C2 | C3 | C4 | 1.6° | 0.6° |
| C1 | C2 | C3 | C13 | 177.2° | 179.7° |
| C1 | C2 | C13 | N15 | 75.0° | 80.0° |
| C2 | C1 | C6 | H6 | 179.1° | 179.8° |
| C1 | C2 | C3 | H3 | 178.4° | 179.6° |
| C1 | C2 | C13 | H13 | 165.0° | 160.1° |
| C1 | C2 | C13 | H13A | 40.5° | 40.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.4° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C13 | 178.7° | 179.7° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C2 | C13 | N15 | 108.0° | 99.7° |
| C2 | C3 | C4 | H4 | 179.4° | 179.7° |
| C3 | C2 | C13 | H13 | 12.0° | 20.3° |
| C3 | C2 | C13 | H13A | 136.5° | 140.3° |
| C2 | C13 | N15 | H13 | 120.0° | 119.9° |
| C2 | C13 | N15 | H13A | 115.5° | 120.0° |
| C2 | C13 | N15 | C21 | 22.9° | 170.0° |
| C2 | C13 | N15 | C17 | 159.2° | 65.8° |
| C13 | C2 | C3 | H3 | 1.3° | 0.1° |
| C2 | C13 | H13 | H13A | 116.1° | 120.0° |
| C13 | N15 | C21 | C17 | 177.9° | 124.2° |
| C13 | N15 | C21 | C20 | 179.9° | 174.1° |
| C13 | N15 | C17 | C18 | 128.6° | 174.2° |
| N15 | C13 | H13 | H13A | 116.1° | 120.1° |
| C13 | N15 | C21 | H21 | 59.9° | 54.1° |
| C13 | N15 | C21 | H21A | 59.8° | 65.8° |
| C13 | N15 | C17 | H17 | 8.6° | 65.8° |
| C13 | N15 | C17 | H17A | 111.2° | 54.1° |
| N15 | C21 | C20 | H21 | 120.0° | 120.0° |
| N15 | C21 | C20 | H21A | 120.3° | 120.0° |
| N15 | C21 | C20 | C19 | 52.5° | 59.2° |
| C21 | N15 | C17 | C18 | 53.4° | 61.7° |
| C21 | N15 | C13 | H13 | 142.9° | 50.0° |
| C21 | N15 | C13 | H13A | 92.6° | 70.0° |
| N15 | C21 | H21 | H21A | 120.4° | 119.9° |
| N15 | C21 | C20 | H20 | 67.5° | 60.8° |
| N15 | C21 | C20 | H20A | 171.0° | 179.1° |
| C21 | N15 | C17 | H17 | 173.4° | 58.4° |
| C21 | N15 | C17 | H17A | 66.8° | 178.2° |
| C17 | N15 | C21 | C20 | 2.0° | 61.7° |
| N15 | C17 | C18 | C19 | 51.3° | 59.2° |
| N15 | C17 | C18 | H17 | 120.0° | 120.0° |
| N15 | C17 | C18 | H17A | 120.2° | 120.0° |
| C17 | N15 | C13 | H13 | 39.2° | 174.3° |
| C17 | N15 | C13 | H13A | 85.3° | 54.2° |
| C17 | N15 | C21 | H21 | 118.0° | 178.3° |
| C17 | N15 | C21 | H21A | 122.3° | 58.3° |
| N15 | C17 | C18 | H18 | 171.3° | 60.8° |
| N15 | C17 | C18 | H18A | 66.9° | 179.1° |
| N15 | C17 | H17 | H17A | 120.2° | 119.9° |
| C21 | C20 | C19 | H20 | 120.0° | 120.0° |
| C21 | C20 | C19 | H20A | 118.5° | 120.0° |
| C21 | C20 | C19 | C18 | 52.2° | 57.7° |
| C21 | C20 | C19 | C28 | 179.5° | 177.5° |
| C20 | C21 | H21 | H21A | 120.3° | 120.0° |
| C21 | C20 | H20 | H20A | 118.6° | 120.2° |
| C21 | C20 | C19 | H19 | 64.7° | 62.2° |
| C20 | C19 | C18 | C28 | 125.9° | 119.9° |
| C20 | C19 | C18 | H19 | 118.6° | 119.9° |
| C20 | C19 | C28 | H19 | 118.4° | 120.2° |
| C20 | C19 | C18 | C17 | 0.9° | 57.7° |
| C20 | C19 | C28 | O30 | 123.5° | 175.0° |
| C19 | C20 | C21 | H21 | 172.5° | 179.2° |
| C19 | C20 | C21 | H21A | 67.8° | 60.8° |
| C19 | C20 | H20 | H20A | 118.6° | 120.0° |
| C20 | C19 | C18 | H18 | 121.0° | 62.3° |
| C20 | C19 | C18 | H18A | 117.2° | 177.6° |
| C20 | C19 | C28 | H28 | 3.5° | 65.0° |
| C20 | C19 | C28 | H28A | 121.0° | 55.1° |
| C18 | C19 | C28 | H19 | 116.5° | 120.2° |
| C19 | C18 | C17 | H18 | 120.0° | 119.9° |
| C19 | C18 | C17 | H18A | 118.2° | 119.9° |
| C18 | C19 | C28 | O30 | 1.6° | 65.4° |
| C18 | C19 | C20 | H20 | 67.8° | 62.3° |
| C18 | C19 | C20 | H20A | 170.7° | 177.6° |
| C19 | C18 | H18 | H18A | 118.3° | 120.1° |
| C19 | C18 | C17 | H17 | 171.3° | 60.8° |
| C19 | C18 | C17 | H17A | 68.9° | 179.2° |
| C18 | C19 | C28 | H28 | 121.6° | 54.7° |
| C18 | C19 | C28 | H28A | 113.9° | 174.7° |
| C28 | C19 | C18 | C17 | 124.9° | 177.5° |
| C19 | C28 | O30 | H28 | 120.0° | 120.0° |
| C19 | C28 | O30 | H28A | 115.5° | 119.9° |
| C19 | C28 | O30 | C32 | 153.0° | 180.0° |
| C28 | C19 | C20 | H20 | 59.4° | 57.6° |
| C28 | C19 | C20 | H20A | 62.0° | 62.5° |
| C28 | C19 | C18 | H18 | 4.9° | 57.6° |
| C28 | C19 | C18 | H18A | 116.9° | 62.5° |
| C19 | C28 | H28 | H28A | 116.1° | 120.0° |
| C17 | C18 | C19 | H19 | 119.5° | 62.2° |
| C17 | C18 | H18 | H18A | 118.3° | 120.1° |
| C18 | C17 | H17 | H17A | 120.2° | 120.0° |
| C28 | O30 | C32 | C38 | 172.6° | 180.0° |
| C28 | O30 | C32 | C34 | 7.1° | 0.3° |
| O30 | C28 | C19 | H19 | 118.1° | 54.8° |
| O30 | C28 | H28 | H28A | 116.1° | 120.0° |
| O30 | C32 | C38 | C34 | 179.7° | 179.8° |
| O30 | C32 | C38 | C45 | 0.2° | 0.1° |
| O30 | C32 | C38 | C37 | 179.9° | 179.9° |
| O30 | C32 | C34 | C35 | 179.7° | 179.7° |
| C32 | O30 | C28 | H28 | 87.0° | 60.0° |
| C32 | O30 | C28 | H28A | 37.5° | 60.1° |
| O30 | C32 | C34 | H34 | 0.3° | 0.0° |
| C32 | C38 | C45 | C37 | 179.7° | 179.9° |
| C32 | C38 | C45 | N54 | 0.2° | 0.1° |
| C32 | C38 | C45 | N46 | 179.6° | 180.0° |
| C32 | C38 | C37 | N48 | 179.9° | 180.0° |
| C32 | C38 | C37 | C36 | 0.2° | 0.1° |
| C38 | C32 | C34 | C35 | 0.6° | 0.6° |
| C38 | C32 | C34 | H34 | 179.4° | 179.8° |
| C34 | C32 | C38 | C45 | 179.9° | 179.7° |
| C34 | C32 | C38 | C37 | 0.4° | 0.2° |
| C32 | C34 | C35 | C36 | 0.3° | 0.6° |
| C32 | C34 | C35 | H34 | 180.0° | 179.7° |
| C32 | C34 | C35 | H35 | 179.7° | 179.7° |
| C38 | C45 | N54 | N46 | 179.4° | 180.0° |
| C38 | C45 | N46 | C47 | 0.4° | 0.0° |
| C45 | C38 | C37 | N48 | 0.1° | 0.1° |
| C45 | C38 | C37 | C36 | 179.5° | 180.0° |
| C38 | C45 | N54 | HN54 | 135.3° | 157.9° |
| C38 | C45 | N54 | HN5A | 104.7° | 22.0° |
| C37 | C38 | C45 | N54 | 179.9° | 180.0° |
| C37 | C38 | C45 | N46 | 0.7° | 0.1° |
| C38 | C37 | N48 | C47 | 0.7° | 0.0° |
| C38 | C37 | N48 | C36 | 179.7° | 179.9° |
| C38 | C37 | C36 | C35 | 0.5° | 0.1° |
| C38 | C37 | C36 | H36 | 179.5° | 180.0° |
| N54 | C45 | N46 | C47 | 179.8° | 180.0° |
| C45 | N54 | HN54 | HN5A | 120.0° | 179.9° |
| C45 | N46 | C47 | N56 | 179.4° | 180.0° |
| C45 | N46 | C47 | N48 | 0.5° | 0.0° |
| N46 | C45 | N54 | HN54 | 45.3° | 22.1° |
| N46 | C45 | N54 | HN5A | 74.7° | 158.0° |
| N46 | C47 | N56 | N48 | 179.0° | 179.9° |
| N46 | C47 | N48 | C37 | 1.1° | 0.0° |
| N46 | C47 | N56 | HN56 | 175.9° | 0.0° |
| N46 | C47 | N56 | HN5B | 55.9° | 180.0° |
| N56 | C47 | N48 | C37 | 180.0° | 180.0° |
| C47 | N56 | HN56 | HN5B | 120.0° | 180.0° |
| C47 | N48 | C37 | C36 | 179.6° | 179.9° |
| N48 | C47 | N56 | HN56 | 5.1° | 180.0° |
| N48 | C47 | N56 | HN5B | 125.2° | 0.1° |
| N48 | C37 | C36 | C35 | 179.8° | 180.0° |
| N48 | C37 | C36 | H36 | 0.2° | 0.0° |
| C37 | C36 | C35 | H36 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 0.3° | 0.3° |
| C37 | C36 | C35 | H35 | 179.7° | 180.0° |
| C36 | C35 | C34 | H35 | 180.0° | 179.7° |
| C36 | C35 | C34 | H34 | 179.8° | 179.7° |
| C34 | C35 | C36 | H36 | 179.7° | 179.7° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C3 | H3 | 0.6° | 0.1° |
| H21 | C21 | C20 | H20 | 52.5° | 59.3° |
| H21 | C21 | C20 | H20A | 69.0° | 60.9° |
| H21A | C21 | C20 | H20 | 172.2° | 179.2° |
| H21A | C21 | C20 | H20A | 50.7° | 59.1° |
| H20 | C20 | C19 | H19 | 175.2° | 177.8° |
| H20A | C20 | C19 | H19 | 53.8° | 57.7° |
| H19 | C19 | C18 | H18 | 120.4° | 177.8° |
| H19 | C19 | C18 | H18A | 1.4° | 57.7° |
| H19 | C19 | C28 | H28 | 121.9° | 174.8° |
| H19 | C19 | C28 | H28A | 2.6° | 65.1° |
| H18 | C18 | C17 | H17 | 68.7° | 179.2° |
| H18 | C18 | C17 | H17A | 51.1° | 59.3° |
| H18A | C18 | C17 | H17 | 53.2° | 59.1° |
| H18A | C18 | C17 | H17A | 173.0° | 60.9° |
| H36 | C36 | C35 | H35 | 0.3° | 0.0° |
| H35 | C35 | C34 | H34 | 0.2° | 0.0° |
