J30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SD | CE | sing | 1.81Å | 1.76Å | |
| SD | HSD | sing | 1.34Å | 1.30Å | |
| CZ | CE | sing | 1.53Å | 1.52Å | |
| CE | HE | sing | 1.09Å | 1.10Å | |
| CE | HEA | sing | 1.09Å | 1.10Å | |
| C12 | CH | sing | 1.51Å | 1.51Å | |
| CH | CZ | sing | 1.53Å | 1.53Å | |
| CH | HH | sing | 1.09Å | 1.10Å | |
| CH | HHA | sing | 1.09Å | 1.10Å | |
| CZ | HZ | sing | 1.09Å | 1.10Å | |
| CZ | HZA | sing | 1.09Å | 1.10Å | |
| N14 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| C19 | N14 | sing | 1.47Å | 1.46Å | |
| C15 | N14 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C40 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | N17 | sing | 1.47Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C45 | C40 | doub | 1.36Å | 1.39Å | Aromatic |
| C41 | C40 | sing | 1.41Å | 1.38Å | Aromatic |
| C42 | C41 | sing | 1.42Å | 1.39Å | Aromatic |
| C41 | C46 | doub | 1.41Å | 1.39Å | Aromatic |
| C43 | C42 | sing | 1.41Å | 1.39Å | Aromatic |
| C49 | C42 | doub | 1.41Å | 1.39Å | Aromatic |
| C43 | C44 | doub | 1.36Å | 1.39Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C44 | C45 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C45 | H45 | sing | 1.08Å | 1.08Å | |
| C47 | C46 | sing | 1.36Å | 1.39Å | Aromatic |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C48 | C47 | doub | 1.39Å | 1.39Å | Aromatic |
| C47 | H47 | sing | 1.08Å | 1.08Å | |
| C49 | C48 | sing | 1.36Å | 1.39Å | Aromatic |
| C48 | H48 | sing | 1.08Å | 1.08Å | |
| C49 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | SD | HSD | 102.0° | 103.0° |
| SD | CE | CZ | 109.9° | 109.5° |
| SD | CE | HE | 109.3° | 109.5° |
| SD | CE | HEA | 109.4° | 109.5° |
| CZ | CE | HE | 109.3° | 109.4° |
| CZ | CE | HEA | 109.3° | 109.5° |
| CE | CZ | CH | 113.1° | 109.5° |
| CE | CZ | HZ | 108.3° | 109.5° |
| CE | CZ | HZA | 108.3° | 109.5° |
| HE | CE | HEA | 109.6° | 109.5° |
| C12 | CH | CZ | 107.8° | 109.5° |
| C12 | CH | HH | 110.0° | 109.5° |
| C12 | CH | HHA | 110.0° | 109.4° |
| CH | C12 | N14 | 118.2° | 120.0° |
| CH | C12 | O13 | 120.2° | 119.9° |
| CZ | CH | HH | 110.0° | 109.5° |
| CZ | CH | HHA | 110.0° | 109.5° |
| CH | CZ | HZ | 108.3° | 109.5° |
| CH | CZ | HZA | 108.3° | 109.4° |
| HH | CH | HHA | 108.9° | 109.5° |
| HZ | CZ | HZA | 110.6° | 109.5° |
| N14 | C12 | O13 | 121.6° | 120.0° |
| C12 | N14 | C19 | 122.7° | 120.9° |
| C12 | N14 | C15 | 119.4° | 120.9° |
| C19 | N14 | C15 | 117.9° | 118.3° |
| N14 | C19 | C18 | 109.4° | 108.8° |
| N14 | C19 | H19 | 109.5° | 109.7° |
| N14 | C19 | H19A | 109.5° | 109.3° |
| N14 | C15 | C16 | 107.4° | 108.5° |
| N14 | C15 | H15 | 110.2° | 109.7° |
| N14 | C15 | H15A | 110.1° | 109.7° |
| C16 | C15 | H15 | 110.1° | 109.6° |
| C16 | C15 | H15A | 110.2° | 109.8° |
| C15 | C16 | N17 | 105.7° | 109.3° |
| C15 | C16 | H16 | 110.7° | 109.5° |
| C15 | C16 | H16A | 110.7° | 109.5° |
| H15 | C15 | H15A | 108.8° | 109.6° |
| N17 | C16 | H16 | 110.7° | 109.5° |
| N17 | C16 | H16A | 110.8° | 109.6° |
| C16 | N17 | C17 | 118.0° | 111.0° |
| C16 | N17 | C18 | 120.2° | 111.3° |
| H16 | C16 | H16A | 108.2° | 109.5° |
| C40 | C17 | N17 | 110.8° | 109.4° |
| C40 | C17 | H17 | 109.0° | 109.5° |
| C40 | C17 | H17A | 109.0° | 109.5° |
| C17 | C40 | C45 | 120.3° | 120.2° |
| C17 | C40 | C41 | 119.3° | 120.2° |
| N17 | C17 | H17 | 109.0° | 109.4° |
| N17 | C17 | H17A | 109.0° | 109.5° |
| C17 | N17 | C18 | 121.8° | 111.0° |
| H17 | C17 | H17A | 109.9° | 109.5° |
| N17 | C18 | C19 | 107.7° | 109.4° |
| N17 | C18 | H18 | 110.0° | 109.5° |
| N17 | C18 | H18A | 110.1° | 109.5° |
| C19 | C18 | H18 | 110.1° | 109.6° |
| C19 | C18 | H18A | 110.0° | 109.3° |
| C18 | C19 | H19 | 109.5° | 109.6° |
| C18 | C19 | H19A | 109.5° | 109.6° |
| H18 | C18 | H18A | 108.9° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.7° |
| C45 | C40 | C41 | 120.4° | 119.6° |
| C40 | C45 | C44 | 120.0° | 121.0° |
| C40 | C45 | H45 | 120.0° | 119.5° |
| C40 | C41 | C42 | 119.9° | 119.4° |
| C40 | C41 | C46 | 119.6° | 121.3° |
| C42 | C41 | C46 | 120.5° | 119.3° |
| C41 | C42 | C43 | 119.9° | 119.3° |
| C41 | C42 | C49 | 119.7° | 119.4° |
| C41 | C46 | C47 | 119.9° | 119.7° |
| C41 | C46 | H46 | 120.0° | 120.1° |
| C43 | C42 | C49 | 120.4° | 121.3° |
| C42 | C43 | C44 | 120.0° | 119.7° |
| C42 | C43 | H43 | 120.0° | 120.2° |
| C42 | C49 | C48 | 120.0° | 119.6° |
| C42 | C49 | H49 | 120.0° | 120.2° |
| C44 | C43 | H43 | 120.0° | 120.1° |
| C43 | C44 | C45 | 119.8° | 121.0° |
| C43 | C44 | H44 | 120.1° | 119.5° |
| C45 | C44 | H44 | 120.1° | 119.5° |
| C44 | C45 | H45 | 120.0° | 119.5° |
| C47 | C46 | H46 | 120.1° | 120.2° |
| C46 | C47 | C48 | 119.8° | 121.0° |
| C46 | C47 | H47 | 120.1° | 119.5° |
| C48 | C47 | H47 | 120.1° | 119.6° |
| C47 | C48 | C49 | 120.3° | 121.0° |
| C47 | C48 | H48 | 119.9° | 119.5° |
| C49 | C48 | H48 | 119.9° | 119.5° |
| C48 | C49 | H49 | 120.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SD | CE | CZ | HE | 120.0° | 120.0° |
| SD | CE | CZ | HEA | 120.0° | 120.0° |
| SD | CE | HE | HEA | 119.9° | 120.1° |
| SD | CE | CZ | CH | 69.5° | 180.0° |
| SD | CE | CZ | HZ | 50.5° | 60.0° |
| SD | CE | CZ | HZA | 170.4° | 60.0° |
| HSD | SD | CE | CZ | 180.0° | 180.0° |
| HSD | SD | CE | HE | 60.0° | 60.1° |
| HSD | SD | CE | HEA | 60.0° | 60.0° |
| CZ | CE | HE | HEA | 119.8° | 120.0° |
| CE | CZ | CH | C12 | 171.7° | 180.0° |
| CE | CZ | CH | HZ | 120.0° | 120.0° |
| CE | CZ | CH | HZA | 120.0° | 120.0° |
| CE | CZ | CH | HH | 68.4° | 60.0° |
| CE | CZ | CH | HHA | 51.6° | 60.0° |
| CE | CZ | HZ | HZA | 118.5° | 120.0° |
| HE | CE | CZ | CH | 170.4° | 60.0° |
| HE | CE | CZ | HZ | 69.6° | 180.0° |
| HE | CE | CZ | HZA | 50.4° | 60.0° |
| HEA | CE | CZ | CH | 50.5° | 60.0° |
| HEA | CE | CZ | HZ | 170.5° | 60.0° |
| HEA | CE | CZ | HZA | 69.5° | 180.0° |
| C12 | CH | CZ | HH | 120.0° | 120.0° |
| C12 | CH | CZ | HHA | 120.0° | 120.0° |
| C12 | CH | HH | HHA | 120.7° | 119.9° |
| C12 | CH | CZ | HZ | 68.3° | 60.0° |
| C12 | CH | CZ | HZA | 51.6° | 60.0° |
| CH | C12 | N14 | O13 | 180.0° | 180.0° |
| CH | C12 | N14 | C19 | 0.1° | 0.3° |
| CH | C12 | N14 | C15 | 179.6° | 180.0° |
| CZ | CH | HH | HHA | 120.7° | 120.0° |
| CH | CZ | HZ | HZA | 118.5° | 120.0° |
| CZ | CH | C12 | N14 | 174.4° | 180.0° |
| CZ | CH | C12 | O13 | 5.6° | 0.0° |
| HH | CH | CZ | HZ | 51.7° | 180.0° |
| HH | CH | CZ | HZA | 171.6° | 60.0° |
| HH | CH | C12 | N14 | 65.6° | 60.0° |
| HH | CH | C12 | O13 | 114.4° | 120.0° |
| HHA | CH | CZ | HZ | 171.7° | 60.0° |
| HHA | CH | CZ | HZA | 68.4° | 180.0° |
| HHA | CH | C12 | N14 | 54.4° | 60.0° |
| HHA | CH | C12 | O13 | 125.6° | 120.0° |
| C12 | N14 | C19 | C15 | 179.7° | 179.7° |
| C12 | N14 | C15 | C16 | 144.8° | 128.8° |
| C12 | N14 | C15 | H15 | 24.8° | 111.5° |
| C12 | N14 | C15 | H15A | 95.2° | 8.9° |
| C12 | N14 | C19 | C18 | 153.9° | 128.9° |
| C12 | N14 | C19 | H19 | 33.9° | 9.0° |
| C12 | N14 | C19 | H19A | 86.1° | 111.4° |
| O13 | C12 | N14 | C19 | 179.9° | 179.7° |
| O13 | C12 | N14 | C15 | 0.4° | 0.0° |
| C19 | N14 | C15 | C16 | 35.5° | 50.9° |
| C19 | N14 | C15 | H15 | 155.5° | 68.8° |
| C19 | N14 | C15 | H15A | 84.5° | 170.8° |
| N14 | C19 | C18 | N17 | 56.9° | 53.6° |
| N14 | C19 | C18 | H19 | 120.0° | 120.0° |
| N14 | C19 | C18 | H19A | 120.0° | 119.5° |
| N14 | C19 | C18 | H18 | 176.9° | 173.6° |
| N14 | C19 | C18 | H18A | 63.1° | 66.4° |
| N14 | C19 | H19 | H19A | 120.0° | 120.2° |
| N14 | C15 | C16 | H15 | 120.0° | 119.7° |
| N14 | C15 | C16 | H15A | 120.0° | 119.9° |
| N14 | C15 | H15 | H15A | 120.8° | 120.5° |
| N14 | C15 | C16 | N17 | 65.3° | 53.8° |
| N14 | C15 | C16 | H16 | 54.7° | 173.8° |
| N14 | C15 | C16 | H16A | 174.6° | 66.2° |
| C15 | N14 | C19 | C18 | 25.8° | 50.9° |
| C15 | N14 | C19 | H19 | 145.8° | 170.8° |
| C15 | N14 | C19 | H19A | 94.2° | 68.8° |
| C16 | C15 | H15 | H15A | 120.8° | 120.5° |
| C15 | C16 | N17 | H16 | 120.0° | 119.9° |
| C15 | C16 | N17 | H16A | 120.0° | 119.9° |
| C15 | C16 | H16 | H16A | 121.5° | 120.0° |
| C15 | C16 | N17 | C17 | 147.1° | 172.8° |
| C15 | C16 | N17 | C18 | 34.0° | 63.1° |
| H15 | C15 | C16 | N17 | 174.7° | 65.9° |
| H15 | C15 | C16 | H16 | 65.4° | 54.0° |
| H15 | C15 | C16 | H16A | 54.6° | 174.1° |
| H15A | C15 | C16 | N17 | 54.6° | 173.7° |
| H15A | C15 | C16 | H16 | 174.6° | 66.4° |
| H15A | C15 | C16 | H16A | 65.4° | 53.7° |
| N17 | C16 | H16 | H16A | 121.5° | 120.2° |
| C16 | N17 | C17 | C40 | 151.9° | 170.0° |
| C16 | N17 | C17 | C18 | 178.9° | 124.2° |
| C16 | N17 | C17 | H17 | 88.1° | 50.0° |
| C16 | N17 | C17 | H17A | 31.9° | 70.0° |
| C16 | N17 | C18 | C19 | 26.0° | 63.0° |
| C16 | N17 | C18 | H18 | 146.0° | 176.9° |
| C16 | N17 | C18 | H18A | 94.0° | 56.8° |
| H16 | C16 | N17 | C17 | 92.9° | 52.9° |
| H16 | C16 | N17 | C18 | 86.0° | 176.9° |
| H16A | C16 | N17 | C17 | 27.1° | 67.3° |
| H16A | C16 | N17 | C18 | 154.0° | 56.8° |
| C40 | C17 | N17 | H17 | 120.0° | 120.0° |
| C40 | C17 | N17 | H17A | 120.0° | 120.0° |
| C40 | C17 | H17 | H17A | 119.5° | 120.0° |
| C40 | C17 | N17 | C18 | 27.0° | 65.8° |
| C17 | C40 | C45 | C41 | 179.8° | 179.7° |
| C17 | C40 | C41 | C42 | 179.8° | 179.9° |
| C17 | C40 | C41 | C46 | 0.0° | 0.0° |
| C17 | C40 | C45 | C44 | 180.0° | 179.8° |
| C17 | C40 | C45 | H45 | 0.0° | 0.3° |
| N17 | C17 | H17 | H17A | 119.5° | 120.0° |
| C17 | N17 | C18 | C19 | 152.8° | 172.9° |
| C17 | N17 | C18 | H18 | 32.8° | 52.8° |
| C17 | N17 | C18 | H18A | 87.2° | 67.3° |
| N17 | C17 | C40 | C45 | 88.0° | 100.3° |
| N17 | C17 | C40 | C41 | 92.2° | 80.0° |
| H17 | C17 | N17 | C18 | 93.0° | 174.3° |
| H17 | C17 | C40 | C45 | 152.0° | 139.7° |
| H17 | C17 | C40 | C41 | 27.8° | 40.0° |
| H17A | C17 | N17 | C18 | 147.0° | 54.2° |
| H17A | C17 | C40 | C45 | 32.0° | 19.7° |
| H17A | C17 | C40 | C41 | 147.8° | 160.0° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | H18 | H18A | 120.7° | 120.1° |
| N17 | C18 | C19 | H19 | 176.9° | 173.6° |
| N17 | C18 | C19 | H19A | 63.0° | 65.9° |
| C19 | C18 | H18 | H18A | 120.7° | 119.9° |
| C18 | C19 | H19 | H19A | 120.0° | 120.5° |
| H18 | C18 | C19 | H19 | 63.1° | 66.4° |
| H18 | C18 | C19 | H19A | 56.9° | 54.1° |
| H18A | C18 | C19 | H19 | 56.9° | 53.6° |
| H18A | C18 | C19 | H19A | 177.0° | 174.1° |
| C45 | C40 | C41 | C42 | 0.4° | 0.2° |
| C45 | C40 | C41 | C46 | 179.8° | 179.7° |
| C40 | C45 | C44 | C43 | 0.1° | 0.5° |
| C40 | C45 | C44 | H45 | 180.0° | 179.5° |
| C40 | C45 | C44 | H44 | 179.9° | 179.7° |
| C40 | C41 | C42 | C46 | 179.8° | 179.9° |
| C40 | C41 | C42 | C43 | 0.3° | 0.1° |
| C40 | C41 | C42 | C49 | 179.7° | 180.0° |
| C41 | C40 | C45 | C44 | 0.2° | 0.5° |
| C41 | C40 | C45 | H45 | 179.8° | 180.0° |
| C40 | C41 | C46 | C47 | 179.8° | 179.9° |
| C40 | C41 | C46 | H46 | 0.2° | 0.1° |
| C41 | C42 | C43 | C49 | 180.0° | 179.9° |
| C41 | C42 | C43 | C44 | 0.0° | 0.1° |
| C41 | C42 | C43 | H43 | 179.9° | 180.0° |
| C42 | C41 | C46 | C47 | 0.0° | 0.0° |
| C42 | C41 | C46 | H46 | 180.0° | 180.0° |
| C41 | C42 | C49 | C48 | 0.0° | 0.1° |
| C41 | C42 | C49 | H49 | 180.0° | 180.0° |
| C46 | C41 | C42 | C43 | 179.9° | 180.0° |
| C46 | C41 | C42 | C49 | 0.1° | 0.1° |
| C41 | C46 | C47 | H46 | 180.0° | 180.0° |
| C41 | C46 | C47 | C48 | 0.1° | 0.1° |
| C41 | C46 | C47 | H47 | 179.9° | 180.0° |
| C42 | C43 | C44 | H43 | 180.0° | 180.0° |
| C42 | C43 | C44 | C45 | 0.2° | 0.2° |
| C42 | C43 | C44 | H44 | 179.8° | 180.0° |
| C43 | C42 | C49 | C48 | 180.0° | 180.0° |
| C43 | C42 | C49 | H49 | 0.0° | 0.0° |
| C49 | C42 | C43 | C44 | 180.0° | 180.0° |
| C49 | C42 | C43 | H43 | 0.1° | 0.0° |
| C42 | C49 | C48 | C47 | 0.0° | 0.0° |
| C42 | C49 | C48 | H49 | 180.0° | 180.0° |
| C42 | C49 | C48 | H48 | 179.9° | 180.0° |
| C43 | C44 | C45 | H44 | 180.0° | 179.8° |
| C43 | C44 | C45 | H45 | 179.9° | 180.0° |
| H43 | C43 | C44 | C45 | 179.8° | 179.8° |
| H43 | C43 | C44 | H44 | 0.2° | 0.1° |
| H44 | C44 | C45 | H45 | 0.1° | 0.2° |
| C46 | C47 | C48 | H47 | 180.0° | 179.9° |
| C46 | C47 | C48 | C49 | 0.1° | 0.1° |
| C46 | C47 | C48 | H48 | 179.9° | 179.9° |
| H46 | C46 | C47 | C48 | 179.9° | 179.9° |
| H46 | C46 | C47 | H47 | 0.1° | 0.0° |
| C47 | C48 | C49 | H48 | 180.0° | 180.0° |
| C47 | C48 | C49 | H49 | 179.9° | 180.0° |
| H47 | C47 | C48 | C49 | 179.9° | 180.0° |
| H47 | C47 | C48 | H48 | 0.1° | 0.0° |
| H48 | C48 | C49 | H49 | 0.1° | 0.0° |
