ATK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C15 | sing | 1.32Å | 1.32Å | Aromatic |
| N4 | C12 | doub | 1.33Å | 1.32Å | Aromatic |
| N4 | C14 | sing | 1.33Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.37Å | Aromatic |
| N13 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| N13 | N20 | sing | 1.40Å | 1.24Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.36Å | Aromatic |
| N15 | C35 | sing | 1.37Å | 1.45Å | Aromatic |
| N15 | C38 | sing | 1.37Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C47 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C28 | sing | 1.46Å | 1.40Å | Aromatic |
| C18 | C44 | sing | 1.40Å | 1.39Å | Aromatic |
| N20 | C28 | doub | 1.30Å | 1.34Å | Aromatic |
| C35 | C36 | doub | 1.35Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.41Å | 1.40Å | Aromatic |
| C36 | C66 | sing | 1.51Å | 1.50Å | |
| C37 | C38 | doub | 1.35Å | 1.39Å | Aromatic |
| C44 | C45 | doub | 1.36Å | 1.41Å | Aromatic |
| N44 | C46 | sing | 1.40Å | 1.35Å | |
| N44 | C48 | sing | 1.46Å | 1.47Å | |
| C45 | C46 | sing | 1.40Å | 1.42Å | Aromatic |
| C46 | C47 | doub | 1.38Å | 1.43Å | Aromatic |
| C48 | C57 | sing | 1.54Å | 1.53Å | |
| C48 | C60 | sing | 1.54Å | 1.54Å | |
| C57 | C58 | sing | 1.54Å | 1.53Å | |
| C58 | C59 | sing | 1.55Å | 1.54Å | |
| C59 | C60 | sing | 1.55Å | 1.51Å | |
| O61 | C68 | doub | 1.21Å | 1.22Å | |
| O63 | C68 | sing | 1.34Å | 1.24Å | |
| C66 | C68 | sing | 1.51Å | 1.54Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| N44 | HN44 | sing | 0.97Å | 1.00Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C57 | H57 | sing | 1.09Å | 1.10Å | |
| C57 | H57A | sing | 1.09Å | 1.10Å | |
| C58 | H58 | sing | 1.09Å | 1.10Å | |
| C58 | H58A | sing | 1.09Å | 1.10Å | |
| C59 | H59 | sing | 1.09Å | 1.10Å | |
| C59 | H59A | sing | 1.09Å | 1.10Å | |
| C60 | H60 | sing | 1.09Å | 1.10Å | |
| C60 | H60A | sing | 1.09Å | 1.10Å | |
| O63 | HO63 | sing | 0.97Å | 0.95Å | |
| C66 | H66 | sing | 1.09Å | 1.10Å | |
| C66 | H66A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C15 | 120.7° | 120.1° |
| N1 | C11 | C12 | 120.0° | 120.1° |
| N1 | C11 | H11 | 120.0° | 120.0° |
| N1 | C15 | C14 | 119.3° | 120.1° |
| N1 | C15 | H15 | 120.4° | 120.0° |
| C12 | N4 | C14 | 120.8° | 119.9° |
| N4 | C12 | C11 | 119.3° | 119.9° |
| N4 | C12 | N13 | 118.6° | 120.1° |
| N4 | C14 | C15 | 119.9° | 119.9° |
| N4 | C14 | N15 | 117.1° | 120.0° |
| C11 | C12 | N13 | 122.1° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C12 | N13 | C17 | 129.6° | 125.5° |
| C12 | N13 | N20 | 121.5° | 125.5° |
| C17 | N13 | N20 | 108.9° | 109.0° |
| N13 | C17 | C18 | 109.0° | 106.7° |
| N13 | C17 | C47 | 132.6° | 133.7° |
| N13 | N20 | C28 | 112.0° | 110.1° |
| C15 | C14 | N15 | 123.0° | 120.1° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C14 | N15 | C35 | 135.1° | 125.7° |
| C14 | N15 | C38 | 130.2° | 125.7° |
| C35 | N15 | C38 | 94.7° | 108.7° |
| N15 | C35 | C36 | 115.3° | 108.2° |
| N15 | C35 | H35 | 122.3° | 125.9° |
| N15 | C38 | C37 | 115.8° | 108.1° |
| N15 | C38 | H38 | 122.1° | 125.9° |
| C18 | C17 | C47 | 118.4° | 119.5° |
| C17 | C18 | C28 | 101.9° | 106.3° |
| C17 | C18 | C44 | 126.0° | 119.9° |
| C17 | C47 | C46 | 117.4° | 119.7° |
| C17 | C47 | H47 | 121.3° | 120.1° |
| C28 | C18 | C44 | 132.1° | 133.8° |
| C18 | C28 | N20 | 108.1° | 107.8° |
| C18 | C28 | H28 | 125.9° | 126.1° |
| C18 | C44 | C45 | 115.8° | 119.9° |
| C18 | C44 | H44 | 122.1° | 120.1° |
| N20 | C28 | H28 | 126.0° | 126.1° |
| C35 | C36 | C37 | 106.4° | 107.4° |
| C35 | C36 | C66 | 128.5° | 126.3° |
| C36 | C35 | H35 | 122.3° | 125.9° |
| C37 | C36 | C66 | 125.1° | 126.3° |
| C36 | C37 | C38 | 103.6° | 107.6° |
| C36 | C37 | H37 | 128.2° | 126.2° |
| C36 | C66 | C68 | 113.0° | 109.5° |
| C36 | C66 | H66 | 108.3° | 109.5° |
| C36 | C66 | H66A | 108.3° | 109.4° |
| C38 | C37 | H37 | 128.2° | 126.2° |
| C37 | C38 | H38 | 122.1° | 126.0° |
| C44 | C45 | C46 | 120.8° | 120.5° |
| C45 | C44 | H44 | 122.1° | 120.0° |
| C44 | C45 | H45 | 119.6° | 119.7° |
| C46 | N44 | C48 | 121.5° | 120.0° |
| N44 | C46 | C45 | 115.9° | 119.8° |
| N44 | C46 | C47 | 122.5° | 119.7° |
| C46 | N44 | HN44 | 105.6° | 120.0° |
| N44 | C48 | C57 | 107.4° | 110.0° |
| N44 | C48 | C60 | 110.1° | 110.1° |
| C48 | N44 | HN44 | 105.7° | 120.0° |
| N44 | C48 | H48 | 109.3° | 110.0° |
| C45 | C46 | C47 | 121.6° | 120.5° |
| C46 | C45 | H45 | 119.6° | 119.7° |
| C46 | C47 | H47 | 121.3° | 120.2° |
| C57 | C48 | C60 | 105.9° | 106.6° |
| C48 | C57 | C58 | 102.2° | 106.6° |
| C57 | C48 | H48 | 113.2° | 110.0° |
| C48 | C57 | H57 | 111.9° | 110.0° |
| C48 | C57 | H57A | 111.9° | 110.0° |
| C48 | C60 | C59 | 101.7° | 104.2° |
| C60 | C48 | H48 | 110.8° | 110.1° |
| C48 | C60 | H60 | 112.2° | 110.5° |
| C48 | C60 | H60A | 112.2° | 110.5° |
| C57 | C58 | C59 | 109.3° | 104.2° |
| C58 | C57 | H57 | 112.0° | 110.1° |
| C58 | C57 | H57A | 111.9° | 110.0° |
| C57 | C58 | H58 | 109.5° | 110.4° |
| C57 | C58 | H58A | 109.5° | 110.5° |
| C58 | C59 | C60 | 101.6° | 102.7° |
| C59 | C58 | H58 | 109.5° | 110.5° |
| C59 | C58 | H58A | 109.5° | 110.5° |
| C58 | C59 | H59 | 112.2° | 110.7° |
| C58 | C59 | H59A | 112.2° | 110.7° |
| C60 | C59 | H59 | 112.2° | 110.8° |
| C60 | C59 | H59A | 112.2° | 110.7° |
| C59 | C60 | H60 | 112.2° | 110.5° |
| C59 | C60 | H60A | 112.2° | 110.4° |
| O61 | C68 | O63 | 122.1° | 120.0° |
| O61 | C68 | C66 | 118.7° | 120.0° |
| O63 | C68 | C66 | 119.2° | 120.0° |
| C68 | O63 | HO63 | 109.5° | 116.9° |
| C68 | C66 | H66 | 108.3° | 109.5° |
| C68 | C66 | H66A | 108.3° | 109.5° |
| H57 | C57 | H57A | 106.9° | 110.0° |
| H58 | C58 | H58A | 109.4° | 110.5° |
| H59 | C59 | H59A | 106.6° | 110.9° |
| H60 | C60 | H60A | 106.6° | 110.6° |
| H66 | C66 | H66A | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | N4 | 0.4° | 0.0° |
| N1 | C11 | C12 | H11 | 180.0° | 180.0° |
| N1 | C11 | C12 | N13 | 179.4° | 180.0° |
| C11 | N1 | C15 | C14 | 0.3° | 0.0° |
| C11 | N1 | C15 | H15 | 179.7° | 179.9° |
| N1 | C15 | C14 | N4 | 0.5° | 0.0° |
| C15 | N1 | C11 | C12 | 0.7° | 0.0° |
| N1 | C15 | C14 | H15 | 180.0° | 180.0° |
| N1 | C15 | C14 | N15 | 179.1° | 180.0° |
| C15 | N1 | C11 | H11 | 179.2° | 180.0° |
| N4 | C12 | C11 | N13 | 179.8° | 180.0° |
| N4 | C12 | N13 | C17 | 11.4° | 24.9° |
| N4 | C12 | N13 | N20 | 170.2° | 154.7° |
| C12 | N4 | C14 | C15 | 0.8° | 0.0° |
| C12 | N4 | C14 | N15 | 178.8° | 180.0° |
| N4 | C12 | C11 | H11 | 179.5° | 180.0° |
| C14 | N4 | C12 | C11 | 0.3° | 0.0° |
| C14 | N4 | C12 | N13 | 179.8° | 180.0° |
| N4 | C14 | C15 | N15 | 179.6° | 180.0° |
| N4 | C14 | N15 | C35 | 13.3° | 175.0° |
| N4 | C14 | N15 | C38 | 169.6° | 4.6° |
| N4 | C14 | C15 | H15 | 179.5° | 179.9° |
| C11 | C12 | N13 | C17 | 168.8° | 155.0° |
| C11 | C12 | N13 | N20 | 9.6° | 25.3° |
| C12 | N13 | C17 | N20 | 178.5° | 179.7° |
| C12 | N13 | C17 | C18 | 177.2° | 180.0° |
| C12 | N13 | C17 | C47 | 3.2° | 0.1° |
| C12 | N13 | N20 | C28 | 177.1° | 179.9° |
| N13 | C12 | C11 | H11 | 0.6° | 0.0° |
| N13 | C17 | C18 | C47 | 179.7° | 179.9° |
| N13 | C17 | C18 | C28 | 0.6° | 0.0° |
| N13 | C17 | C18 | C44 | 179.2° | 180.0° |
| C17 | N13 | N20 | C28 | 1.6° | 0.4° |
| N13 | C17 | C47 | C46 | 179.8° | 179.9° |
| N13 | C17 | C47 | H47 | 0.2° | 0.1° |
| N20 | N13 | C17 | C18 | 1.4° | 0.3° |
| N20 | N13 | C17 | C47 | 178.3° | 179.8° |
| N13 | N20 | C28 | C18 | 1.1° | 0.4° |
| N13 | N20 | C28 | H28 | 178.8° | 179.9° |
| C15 | C14 | N15 | C35 | 167.1° | 5.0° |
| C15 | C14 | N15 | C38 | 10.0° | 175.4° |
| C14 | N15 | C35 | C38 | 177.8° | 179.7° |
| C14 | N15 | C35 | C36 | 165.3° | 179.9° |
| C14 | N15 | C38 | C37 | 157.8° | 179.9° |
| N15 | C14 | C15 | H15 | 0.9° | 0.0° |
| C14 | N15 | C35 | H35 | 14.7° | 0.1° |
| C14 | N15 | C38 | H38 | 22.2° | 0.1° |
| N15 | C35 | C36 | H35 | 180.0° | 180.0° |
| N15 | C35 | C36 | C37 | 1.8° | 0.0° |
| N15 | C35 | C36 | C66 | 178.6° | 180.0° |
| C35 | N15 | C38 | C37 | 20.2° | 0.4° |
| C35 | N15 | C38 | H38 | 159.8° | 179.8° |
| C38 | N15 | C35 | C36 | 12.5° | 0.3° |
| N15 | C38 | C37 | C36 | 20.8° | 0.4° |
| N15 | C38 | C37 | H38 | 180.0° | 179.8° |
| C38 | N15 | C35 | H35 | 167.5° | 179.8° |
| N15 | C38 | C37 | H37 | 159.2° | 179.8° |
| C17 | C18 | C28 | C44 | 179.9° | 180.0° |
| C17 | C18 | C28 | N20 | 0.2° | 0.2° |
| C17 | C18 | C44 | C45 | 0.8° | 0.0° |
| C18 | C17 | C47 | C46 | 0.2° | 0.0° |
| C17 | C18 | C28 | H28 | 179.7° | 180.0° |
| C17 | C18 | C44 | H44 | 179.2° | 180.0° |
| C18 | C17 | C47 | H47 | 179.8° | 180.0° |
| C47 | C17 | C18 | C28 | 179.1° | 180.0° |
| C47 | C17 | C18 | C44 | 1.0° | 0.0° |
| C17 | C47 | C46 | N44 | 179.5° | 180.0° |
| C17 | C47 | C46 | C45 | 0.9° | 0.0° |
| C17 | C47 | C46 | H47 | 180.0° | 180.0° |
| C18 | C28 | N20 | H28 | 180.0° | 179.7° |
| C28 | C18 | C44 | C45 | 179.4° | 179.9° |
| C28 | C18 | C44 | H44 | 0.6° | 0.1° |
| C44 | C18 | C28 | N20 | 179.9° | 179.8° |
| C18 | C44 | C45 | H44 | 180.0° | 180.0° |
| C18 | C44 | C45 | C46 | 0.3° | 0.0° |
| C44 | C18 | C28 | H28 | 0.1° | 0.1° |
| C18 | C44 | C45 | H45 | 179.7° | 180.0° |
| C35 | C36 | C37 | C66 | 179.6° | 180.0° |
| C35 | C36 | C37 | C38 | 10.6° | 0.2° |
| C35 | C36 | C66 | C68 | 117.7° | 90.0° |
| C35 | C36 | C37 | H37 | 169.4° | 180.0° |
| C35 | C36 | C66 | H66 | 122.3° | 150.0° |
| C35 | C36 | C66 | H66A | 2.3° | 30.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| C37 | C36 | C66 | C68 | 61.8° | 90.0° |
| C37 | C36 | C35 | H35 | 178.2° | 180.0° |
| C36 | C37 | C38 | H38 | 159.2° | 179.8° |
| C37 | C36 | C66 | H66 | 58.1° | 30.0° |
| C37 | C36 | C66 | H66A | 178.2° | 150.0° |
| C66 | C36 | C37 | C38 | 169.0° | 179.8° |
| C36 | C66 | C68 | O61 | 145.7° | 0.0° |
| C36 | C66 | C68 | O63 | 34.5° | 180.0° |
| C36 | C66 | C68 | H66 | 120.0° | 120.0° |
| C36 | C66 | C68 | H66A | 120.0° | 120.0° |
| C66 | C36 | C35 | H35 | 1.4° | 0.0° |
| C66 | C36 | C37 | H37 | 11.0° | 0.0° |
| C36 | C66 | H66 | H66A | 118.6° | 120.0° |
| C44 | C45 | C46 | N44 | 179.3° | 180.0° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | C47 | 1.1° | 0.0° |
| C46 | N44 | C48 | HN44 | 120.0° | 180.0° |
| N44 | C46 | C45 | C47 | 179.6° | 180.0° |
| C46 | N44 | C48 | C57 | 111.6° | 155.0° |
| C46 | N44 | C48 | C60 | 133.5° | 87.8° |
| N44 | C46 | C45 | H45 | 0.7° | 0.0° |
| N44 | C46 | C47 | H47 | 0.4° | 0.0° |
| C46 | N44 | C48 | H48 | 11.6° | 33.6° |
| C48 | N44 | C46 | C45 | 160.1° | 0.0° |
| C48 | N44 | C46 | C47 | 20.2° | 180.0° |
| N44 | C48 | C57 | C60 | 117.7° | 119.3° |
| N44 | C48 | C57 | H48 | 120.8° | 121.4° |
| N44 | C48 | C60 | H48 | 121.0° | 121.4° |
| N44 | C48 | C57 | C58 | 93.5° | 119.3° |
| N44 | C48 | C60 | C59 | 73.6° | 95.6° |
| N44 | C48 | C57 | H57 | 26.6° | 0.0° |
| N44 | C48 | C57 | H57A | 146.6° | 121.4° |
| N44 | C48 | C60 | H60 | 166.4° | 145.6° |
| N44 | C48 | C60 | H60A | 46.4° | 23.0° |
| C46 | C45 | C44 | H44 | 179.7° | 180.0° |
| C45 | C46 | N44 | HN44 | 40.1° | 180.0° |
| C45 | C46 | C47 | H47 | 179.2° | 180.0° |
| C47 | C46 | N44 | HN44 | 140.3° | 0.0° |
| C47 | C46 | C45 | H45 | 178.9° | 179.9° |
| C57 | C48 | C60 | H48 | 123.2° | 119.3° |
| C48 | C57 | C58 | H57 | 120.0° | 119.3° |
| C48 | C57 | C58 | H57A | 120.0° | 119.3° |
| C48 | C57 | C58 | C59 | 2.2° | 23.6° |
| C57 | C48 | C60 | C59 | 42.3° | 23.7° |
| C57 | C48 | N44 | HN44 | 128.4° | 25.0° |
| C48 | C57 | H57 | H57A | 122.9° | 121.4° |
| C48 | C57 | C58 | H58 | 122.2° | 142.3° |
| C48 | C57 | C58 | H58A | 117.8° | 95.1° |
| C57 | C48 | C60 | H60 | 77.8° | 95.1° |
| C57 | C48 | C60 | H60A | 162.3° | 142.3° |
| C60 | C48 | C57 | C58 | 24.2° | 0.0° |
| C48 | C60 | C59 | C58 | 41.5° | 38.0° |
| C48 | C60 | C59 | H60 | 120.0° | 118.7° |
| C48 | C60 | C59 | H60A | 120.0° | 118.6° |
| C60 | C48 | N44 | HN44 | 13.5° | 92.2° |
| C60 | C48 | C57 | H57 | 144.2° | 119.3° |
| C60 | C48 | C57 | H57A | 95.8° | 119.3° |
| C48 | C60 | C59 | H59 | 78.5° | 80.3° |
| C48 | C60 | C59 | H59A | 161.5° | 156.2° |
| C48 | C60 | H60 | H60A | 123.2° | 122.6° |
| C57 | C58 | C59 | H58 | 120.0° | 118.6° |
| C57 | C58 | C59 | H58A | 120.0° | 118.7° |
| C57 | C58 | C59 | C60 | 27.9° | 38.0° |
| C58 | C57 | C48 | H48 | 145.8° | 119.3° |
| C58 | C57 | H57 | H57A | 122.9° | 121.4° |
| C57 | C58 | H58 | H58A | 120.1° | 122.6° |
| C57 | C58 | C59 | H59 | 92.1° | 80.3° |
| C57 | C58 | C59 | H59A | 147.9° | 156.2° |
| C58 | C59 | C60 | H59 | 120.0° | 118.3° |
| C58 | C59 | C60 | H59A | 120.0° | 118.3° |
| C59 | C58 | C57 | H57 | 117.8° | 95.7° |
| C59 | C58 | C57 | H57A | 122.2° | 142.9° |
| C59 | C58 | H58 | H58A | 120.1° | 122.6° |
| C58 | C59 | H59 | H59A | 123.2° | 123.3° |
| C58 | C59 | C60 | H60 | 78.5° | 80.7° |
| C58 | C59 | C60 | H60A | 161.5° | 156.6° |
| C59 | C60 | C48 | H48 | 165.4° | 142.9° |
| C60 | C59 | C58 | H58 | 147.9° | 156.6° |
| C60 | C59 | C58 | H58A | 92.1° | 80.8° |
| C60 | C59 | H59 | H59A | 123.2° | 123.4° |
| C59 | C60 | H60 | H60A | 123.1° | 122.6° |
| O61 | C68 | O63 | C66 | 179.8° | 180.0° |
| O61 | C68 | O63 | HO63 | 0.0° | 0.0° |
| O61 | C68 | C66 | H66 | 94.3° | 120.0° |
| O61 | C68 | C66 | H66A | 25.7° | 120.0° |
| O63 | C68 | C66 | H66 | 85.5° | 60.0° |
| O63 | C68 | C66 | H66A | 154.5° | 60.0° |
| C66 | C68 | O63 | HO63 | 179.8° | 180.0° |
| C68 | C66 | H66 | H66A | 118.5° | 120.0° |
| H37 | C37 | C38 | H38 | 20.8° | 0.0° |
| H44 | C44 | C45 | H45 | 0.3° | 0.0° |
| HN44 | N44 | C48 | H48 | 108.4° | 146.4° |
| H48 | C48 | C57 | H57 | 94.2° | 121.4° |
| H48 | C48 | C57 | H57A | 25.8° | 0.0° |
| H48 | C48 | C60 | H60 | 45.4° | 24.2° |
| H48 | C48 | C60 | H60A | 74.6° | 98.5° |
| H57 | C57 | C58 | H58 | 2.2° | 23.0° |
| H57 | C57 | C58 | H58A | 122.2° | 145.6° |
| H57A | C57 | C58 | H58 | 117.8° | 98.4° |
| H57A | C57 | C58 | H58A | 2.2° | 24.2° |
| H58 | C58 | C59 | H59 | 27.9° | 38.3° |
| H58 | C58 | C59 | H59A | 92.1° | 85.1° |
| H58A | C58 | C59 | H59 | 147.9° | 160.9° |
| H58A | C58 | C59 | H59A | 27.9° | 37.5° |
| H59 | C59 | C60 | H60 | 161.5° | 161.0° |
| H59 | C59 | C60 | H60A | 41.5° | 38.3° |
| H59A | C59 | C60 | H60 | 41.5° | 37.5° |
| H59A | C59 | C60 | H60A | 78.5° | 85.1° |
