83H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | doub | 1.41Å | 1.49Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C9 | sing | 1.47Å | 1.47Å | Aromatic |
C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | C9 | sing | 1.50Å | 1.51Å | |
C7 | C47 | sing | 1.50Å | 1.52Å | |
C8 | C9 | doub | 1.35Å | 1.48Å | Aromatic |
C8 | C10 | sing | 1.48Å | 1.50Å | Aromatic |
C8 | N7 | sing | 1.39Å | 1.35Å | Aromatic |
C10 | C11 | doub | 1.37Å | 1.48Å | Aromatic |
C10 | N13 | sing | 1.37Å | 1.35Å | Aromatic |
C11 | C12 | sing | 1.50Å | 1.51Å | |
C11 | C15 | sing | 1.40Å | 1.49Å | Aromatic |
C12 | C47 | sing | 1.50Å | 1.52Å | |
C15 | C48 | sing | 1.51Å | 1.50Å | |
C15 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
O24 | C23 | doub | 1.21Å | 1.27Å | |
C23 | N16 | sing | 1.34Å | 1.35Å | |
C23 | C17 | sing | 1.51Å | 1.49Å | |
N16 | C27 | sing | 1.46Å | 1.46Å | |
N16 | C1 | sing | 1.40Å | 1.35Å | |
C27 | C28 | sing | 1.53Å | 1.51Å | |
C17 | C26 | sing | 1.53Å | 1.52Å | |
C17 | C25 | sing | 1.53Å | 1.52Å | |
C17 | C2 | sing | 1.51Å | 1.49Å | |
C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
N14 | N13 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | 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 | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H26A | sing | 1.09Å | 1.10Å | |
C26 | H26B | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | H25A | sing | 1.09Å | 1.10Å | |
C25 | H25B | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
N7 | HN7 | sing | 0.97Å | 1.00Å | |
C47 | H47 | sing | 1.09Å | 1.10Å | |
C47 | H47A | sing | 1.09Å | 1.10Å | |
C48 | H48 | sing | 1.09Å | 1.10Å | |
C48 | H48A | sing | 1.09Å | 1.10Å | |
C48 | H48B | sing | 1.09Å | 1.10Å | |
N13 | HN13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C4 | C3 | 118.7° | 119.2° |
C5 | C4 | N7 | 108.4° | 107.3° |
C4 | C5 | C6 | 122.0° | 120.4° |
C4 | C5 | C9 | 108.1° | 106.4° |
C3 | C4 | N7 | 132.9° | 133.5° |
C4 | C3 | C2 | 119.6° | 119.9° |
C4 | C3 | H3 | 120.2° | 120.1° |
C4 | N7 | C8 | 109.0° | 110.1° |
C4 | N7 | HN7 | 125.5° | 124.9° |
C6 | C5 | C9 | 129.9° | 133.2° |
C5 | C6 | C1 | 118.8° | 119.7° |
C5 | C6 | H6 | 120.6° | 120.1° |
C5 | C9 | C7 | 127.4° | 124.3° |
C5 | C9 | C8 | 100.1° | 107.1° |
C6 | C1 | N16 | 132.0° | 130.5° |
C6 | C1 | C2 | 120.2° | 119.4° |
C1 | C6 | H6 | 120.6° | 120.2° |
C9 | C7 | C47 | 110.4° | 113.8° |
C7 | C9 | C8 | 132.5° | 128.7° |
C9 | C7 | H7 | 109.2° | 108.6° |
C9 | C7 | H7A | 109.0° | 108.6° |
C7 | C47 | C12 | 110.0° | 114.5° |
C47 | C7 | H7 | 109.2° | 108.6° |
C47 | C7 | H7A | 109.0° | 108.6° |
C7 | C47 | H47 | 109.3° | 108.5° |
C7 | C47 | H47A | 109.2° | 108.5° |
C9 | C8 | C10 | 125.0° | 128.4° |
C9 | C8 | N7 | 114.4° | 109.1° |
C10 | C8 | N7 | 120.4° | 122.6° |
C8 | C10 | C11 | 125.1° | 129.4° |
C8 | C10 | N13 | 121.9° | 123.4° |
C8 | N7 | HN7 | 125.5° | 125.0° |
C11 | C10 | N13 | 112.6° | 107.2° |
C10 | C11 | C12 | 130.2° | 128.2° |
C10 | C11 | C15 | 101.7° | 107.5° |
C10 | N13 | N14 | 104.8° | 107.8° |
C10 | N13 | HN13 | 127.6° | 126.1° |
C12 | C11 | C15 | 128.0° | 124.3° |
C11 | C12 | C47 | 111.2° | 113.4° |
C11 | C12 | H12 | 108.9° | 108.7° |
C11 | C12 | H12A | 108.5° | 108.7° |
C11 | C15 | C48 | 126.8° | 125.6° |
C11 | C15 | N14 | 106.5° | 108.8° |
C47 | C12 | H12 | 108.9° | 108.7° |
C47 | C12 | H12A | 108.5° | 108.7° |
C12 | C47 | H47 | 109.3° | 108.5° |
C12 | C47 | H47A | 109.2° | 108.5° |
C48 | C15 | N14 | 126.7° | 125.6° |
C15 | C48 | H48 | 109.5° | 109.5° |
C15 | C48 | H48A | 109.5° | 109.5° |
C15 | C48 | H48B | 109.5° | 109.4° |
C15 | N14 | N13 | 114.3° | 108.7° |
O24 | C23 | N16 | 121.4° | 126.4° |
O24 | C23 | C17 | 121.5° | 126.3° |
N16 | C23 | C17 | 117.1° | 107.3° |
C23 | N16 | C27 | 126.8° | 123.9° |
C23 | N16 | C1 | 108.2° | 112.3° |
C23 | C17 | C26 | 107.9° | 110.5° |
C23 | C17 | C25 | 114.4° | 110.5° |
C23 | C17 | C2 | 96.4° | 104.1° |
C27 | N16 | C1 | 124.9° | 123.9° |
N16 | C27 | C28 | 108.7° | 109.5° |
N16 | C27 | H27 | 109.7° | 109.5° |
N16 | C27 | H27A | 109.9° | 109.5° |
N16 | C1 | C2 | 107.8° | 110.1° |
C28 | C27 | H27 | 109.7° | 109.4° |
C28 | C27 | H27A | 109.9° | 109.4° |
C27 | C28 | H28 | 109.5° | 109.4° |
C27 | C28 | H28A | 109.5° | 109.5° |
C27 | C28 | H28B | 109.4° | 109.5° |
C26 | C17 | C25 | 111.0° | 110.5° |
C26 | C17 | C2 | 116.0° | 110.5° |
C17 | C26 | H26 | 109.5° | 109.5° |
C17 | C26 | H26A | 109.5° | 109.4° |
C17 | C26 | H26B | 109.4° | 109.5° |
C25 | C17 | C2 | 110.4° | 110.6° |
C17 | C25 | H25 | 109.5° | 109.5° |
C17 | C25 | H25A | 109.4° | 109.5° |
C17 | C25 | H25B | 109.5° | 109.4° |
C17 | C2 | C3 | 128.8° | 132.4° |
C17 | C2 | C1 | 110.5° | 106.2° |
C3 | C2 | C1 | 120.7° | 121.4° |
C2 | C3 | H3 | 120.2° | 120.0° |
N14 | N13 | HN13 | 127.6° | 126.1° |
H7 | C7 | H7A | 110.2° | 108.4° |
H12 | C12 | H12A | 110.9° | 108.5° |
H27 | C27 | H27A | 108.9° | 109.5° |
H28 | C28 | H28A | 109.5° | 109.4° |
H28 | C28 | H28B | 109.4° | 109.5° |
H28A | C28 | H28B | 109.5° | 109.5° |
H26 | C26 | H26A | 109.4° | 109.5° |
H26 | C26 | H26B | 109.5° | 109.5° |
H26A | C26 | H26B | 109.5° | 109.5° |
H25 | C25 | H25A | 109.5° | 109.5° |
H25 | C25 | H25B | 109.5° | 109.5° |
H25A | C25 | H25B | 109.5° | 109.5° |
H47 | C47 | H47A | 109.9° | 108.3° |
H48 | C48 | H48A | 109.4° | 109.5° |
H48 | C48 | H48B | 109.5° | 109.4° |
H48A | C48 | H48B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C4 | C3 | N7 | 180.0° | 179.6° |
C4 | C5 | C6 | C9 | 179.8° | 179.8° |
C4 | C5 | C6 | C1 | 0.3° | 0.4° |
C4 | C5 | C9 | C7 | 179.5° | 179.3° |
C4 | C5 | C9 | C8 | 1.1° | 0.4° |
C5 | C4 | N7 | C8 | 1.7° | 0.0° |
C5 | C4 | C3 | C2 | 0.2° | 0.0° |
C4 | C5 | C6 | H6 | 179.7° | 179.6° |
C5 | C4 | C3 | H3 | 179.8° | 180.0° |
C5 | C4 | N7 | HN7 | 178.3° | 179.7° |
C3 | C4 | C5 | C6 | 0.4° | 0.4° |
C3 | C4 | C5 | C9 | 179.7° | 179.5° |
C3 | C4 | N7 | C8 | 178.2° | 179.6° |
C4 | C3 | C2 | C17 | 179.2° | 179.8° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.2° | 0.2° |
C3 | C4 | N7 | HN7 | 1.8° | 0.7° |
N7 | C4 | C5 | C6 | 179.6° | 179.9° |
N7 | C4 | C5 | C9 | 0.3° | 0.2° |
C4 | N7 | C8 | C9 | 2.7° | 0.3° |
C4 | N7 | C8 | C10 | 177.2° | 179.8° |
C4 | N7 | C8 | HN7 | 180.0° | 179.7° |
N7 | C4 | C3 | C2 | 179.9° | 179.6° |
N7 | C4 | C3 | H3 | 0.1° | 0.4° |
C5 | C6 | C1 | H6 | 180.0° | 180.0° |
C6 | C5 | C9 | C7 | 0.6° | 0.5° |
C6 | C5 | C9 | C8 | 179.0° | 179.8° |
C5 | C6 | C1 | N16 | 179.4° | 179.9° |
C5 | C6 | C1 | C2 | 0.1° | 0.2° |
C9 | C5 | C6 | C1 | 179.9° | 179.3° |
C5 | C9 | C7 | C8 | 177.9° | 179.6° |
C5 | C9 | C7 | C47 | 143.1° | 147.1° |
C5 | C9 | C8 | C10 | 176.6° | 179.7° |
C5 | C9 | C8 | N7 | 2.3° | 0.4° |
C9 | C5 | C6 | H6 | 0.1° | 0.6° |
C5 | C9 | C7 | H7 | 23.1° | 91.8° |
C5 | C9 | C7 | H7A | 97.2° | 25.9° |
C6 | C1 | N16 | C23 | 178.6° | 179.9° |
C6 | C1 | N16 | C27 | 0.9° | 0.1° |
C6 | C1 | N16 | C2 | 179.5° | 179.9° |
C6 | C1 | C2 | C17 | 179.5° | 179.9° |
C6 | C1 | C2 | C3 | 0.3° | 0.1° |
C9 | C7 | C47 | H7 | 120.0° | 121.1° |
C9 | C7 | C47 | H7A | 119.6° | 121.2° |
C7 | C9 | C8 | C10 | 5.2° | 0.7° |
C7 | C9 | C8 | N7 | 179.4° | 179.2° |
C9 | C7 | C47 | C12 | 82.1° | 76.7° |
C9 | C7 | H7 | H7A | 119.6° | 117.9° |
C9 | C7 | C47 | H47 | 37.9° | 162.0° |
C9 | C7 | C47 | H47A | 158.1° | 44.6° |
C47 | C7 | C9 | C8 | 39.0° | 33.4° |
C7 | C47 | C12 | C11 | 85.2° | 76.1° |
C7 | C47 | C12 | H47 | 120.0° | 121.3° |
C7 | C47 | C12 | H47A | 119.8° | 121.3° |
C47 | C7 | H7 | H7A | 119.6° | 117.8° |
C7 | C47 | C12 | H12 | 34.8° | 162.8° |
C7 | C47 | C12 | H12A | 155.5° | 44.9° |
C7 | C47 | H47 | H47A | 119.8° | 117.6° |
C9 | C8 | C10 | N7 | 173.9° | 179.9° |
C9 | C8 | C10 | C11 | 0.1° | 0.1° |
C9 | C8 | C10 | N13 | 171.6° | 179.9° |
C8 | C9 | C7 | H7 | 159.0° | 87.8° |
C8 | C9 | C7 | H7A | 80.6° | 154.5° |
C9 | C8 | N7 | HN7 | 177.3° | 180.0° |
C8 | C10 | C11 | N13 | 172.4° | 179.9° |
C8 | C10 | C11 | C12 | 6.7° | 0.6° |
C8 | C10 | C11 | C15 | 175.5° | 179.6° |
C8 | C10 | N13 | N14 | 175.4° | 179.7° |
C10 | C8 | N7 | HN7 | 2.8° | 0.1° |
C8 | C10 | N13 | HN13 | 4.6° | 0.2° |
N7 | C8 | C10 | C11 | 174.0° | 180.0° |
N7 | C8 | C10 | N13 | 2.3° | 0.2° |
C10 | C11 | C12 | C15 | 177.3° | 179.7° |
C10 | C11 | C12 | C47 | 42.8° | 32.9° |
C10 | C11 | C15 | C48 | 178.3° | 179.8° |
C10 | C11 | C15 | N14 | 2.1° | 0.2° |
C11 | C10 | N13 | N14 | 2.8° | 0.3° |
C10 | C11 | C12 | H12 | 77.2° | 153.9° |
C10 | C11 | C12 | H12A | 162.0° | 88.1° |
C11 | C10 | N13 | HN13 | 177.3° | 179.8° |
N13 | C10 | C11 | C12 | 179.1° | 179.5° |
N13 | C10 | C11 | C15 | 3.1° | 0.3° |
C10 | N13 | N14 | C15 | 1.3° | 0.2° |
C10 | N13 | N14 | HN13 | 180.0° | 179.9° |
C11 | C12 | C47 | H12 | 120.0° | 121.0° |
C11 | C12 | C47 | H12A | 119.2° | 121.0° |
C12 | C11 | C15 | C48 | 0.5° | 0.4° |
C12 | C11 | C15 | N14 | 180.0° | 179.6° |
C11 | C12 | H12 | H12A | 119.3° | 118.1° |
C11 | C12 | C47 | H47 | 34.8° | 162.5° |
C11 | C12 | C47 | H47A | 155.0° | 45.2° |
C15 | C11 | C12 | C47 | 140.0° | 147.4° |
C11 | C15 | C48 | N14 | 179.5° | 180.0° |
C11 | C15 | N14 | N13 | 0.6° | 0.0° |
C15 | C11 | C12 | H12 | 100.1° | 26.4° |
C15 | C11 | C12 | H12A | 20.7° | 91.6° |
C11 | C15 | C48 | H48 | 21.0° | 90.0° |
C11 | C15 | C48 | H48A | 141.0° | 150.0° |
C11 | C15 | C48 | H48B | 99.0° | 30.0° |
C12 | C47 | C7 | H7 | 157.9° | 44.5° |
C12 | C47 | C7 | H7A | 37.5° | 162.1° |
C47 | C12 | H12 | H12A | 119.3° | 118.1° |
C12 | C47 | H47 | H47A | 119.8° | 117.5° |
C48 | C15 | N14 | N13 | 179.8° | 180.0° |
C15 | C48 | H48 | H48A | 120.0° | 120.1° |
C15 | C48 | H48 | H48B | 120.0° | 120.0° |
C15 | C48 | H48A | H48B | 120.0° | 120.0° |
N14 | C15 | C48 | H48 | 159.5° | 90.0° |
N14 | C15 | C48 | H48A | 39.5° | 30.0° |
N14 | C15 | C48 | H48B | 80.5° | 150.0° |
C15 | N14 | N13 | HN13 | 178.7° | 179.9° |
O24 | C23 | N16 | C17 | 177.2° | 179.9° |
O24 | C23 | N16 | C27 | 1.8° | 0.2° |
O24 | C23 | N16 | C1 | 178.7° | 179.8° |
O24 | C23 | C17 | C26 | 58.5° | 61.5° |
O24 | C23 | C17 | C25 | 65.7° | 61.1° |
O24 | C23 | C17 | C2 | 178.5° | 179.9° |
C23 | N16 | C27 | C1 | 179.4° | 179.9° |
C23 | N16 | C27 | C28 | 107.9° | 90.0° |
N16 | C23 | C17 | C26 | 118.7° | 118.6° |
N16 | C23 | C17 | C25 | 117.1° | 118.8° |
N16 | C23 | C17 | C2 | 1.2° | 0.0° |
C23 | N16 | C1 | C2 | 0.9° | 0.3° |
C23 | N16 | C27 | H27 | 12.2° | 150.0° |
C23 | N16 | C27 | H27A | 131.8° | 29.9° |
C17 | C23 | N16 | C27 | 179.1° | 179.9° |
C17 | C23 | N16 | C1 | 1.4° | 0.2° |
C23 | C17 | C26 | C25 | 126.2° | 122.6° |
C23 | C17 | C26 | C2 | 106.7° | 114.7° |
C23 | C17 | C25 | C2 | 107.4° | 114.8° |
C23 | C17 | C2 | C3 | 178.5° | 179.9° |
C23 | C17 | C2 | C1 | 0.6° | 0.1° |
C23 | C17 | C26 | H26 | 98.0° | 61.5° |
C23 | C17 | C26 | H26A | 142.0° | 178.5° |
C23 | C17 | C26 | H26B | 22.0° | 58.5° |
C23 | C17 | C25 | H25 | 49.7° | 58.5° |
C23 | C17 | C25 | H25A | 169.7° | 178.6° |
C23 | C17 | C25 | H25B | 70.3° | 61.5° |
N16 | C27 | C28 | H27 | 120.0° | 120.0° |
N16 | C27 | C28 | H27A | 120.3° | 120.0° |
C27 | N16 | C1 | C2 | 179.6° | 179.8° |
N16 | C27 | H27 | H27A | 120.3° | 120.1° |
N16 | C27 | C28 | H28 | 113.0° | 59.9° |
N16 | C27 | C28 | H28A | 7.0° | 60.0° |
N16 | C27 | C28 | H28B | 127.1° | 180.0° |
C1 | N16 | C27 | C28 | 71.6° | 90.1° |
N16 | C1 | C2 | C17 | 0.1° | 0.2° |
N16 | C1 | C2 | C3 | 179.3° | 179.8° |
N16 | C1 | C6 | H6 | 0.6° | 0.0° |
C1 | N16 | C27 | H27 | 168.4° | 29.9° |
C1 | N16 | C27 | H27A | 48.8° | 150.0° |
C28 | C27 | H27 | H27A | 120.3° | 119.9° |
C27 | C28 | H28 | H28A | 120.0° | 119.9° |
C27 | C28 | H28 | H28B | 119.9° | 120.0° |
C27 | C28 | H28A | H28B | 120.0° | 120.1° |
C26 | C17 | C25 | C2 | 130.1° | 122.6° |
C26 | C17 | C2 | C3 | 68.0° | 61.2° |
C26 | C17 | C2 | C1 | 112.9° | 118.8° |
C17 | C26 | H26 | H26A | 120.0° | 120.0° |
C17 | C26 | H26 | H26B | 120.0° | 120.0° |
C17 | C26 | H26A | H26B | 120.0° | 120.0° |
C26 | C17 | C25 | H25 | 172.2° | 178.9° |
C26 | C17 | C25 | H25A | 67.8° | 58.9° |
C26 | C17 | C25 | H25B | 52.2° | 61.1° |
C25 | C17 | C2 | C3 | 59.4° | 61.4° |
C25 | C17 | C2 | C1 | 119.7° | 118.6° |
C25 | C17 | C26 | H26 | 28.2° | 61.1° |
C25 | C17 | C26 | H26A | 91.8° | 58.9° |
C25 | C17 | C26 | H26B | 148.2° | 178.9° |
C17 | C25 | H25 | H25A | 120.0° | 120.0° |
C17 | C25 | H25 | H25B | 120.0° | 120.0° |
C17 | C25 | H25A | H25B | 120.0° | 120.0° |
C17 | C2 | C3 | C1 | 179.0° | 180.0° |
C2 | C17 | C26 | H26 | 155.3° | 176.2° |
C2 | C17 | C26 | H26A | 35.3° | 63.8° |
C2 | C17 | C26 | H26B | 84.7° | 56.2° |
C2 | C17 | C25 | H25 | 57.7° | 56.3° |
C2 | C17 | C25 | H25A | 62.3° | 63.8° |
C2 | C17 | C25 | H25B | 177.8° | 176.3° |
C17 | C2 | C3 | H3 | 0.8° | 0.2° |
C2 | C1 | C6 | H6 | 179.9° | 179.9° |
C1 | C2 | C3 | H3 | 179.8° | 179.8° |
H7 | C7 | C47 | H47 | 82.1° | 76.9° |
H7 | C7 | C47 | H47A | 38.1° | 165.7° |
H7A | C7 | C47 | H47 | 157.5° | 40.8° |
H7A | C7 | C47 | H47A | 82.3° | 76.6° |
H12 | C12 | C47 | H47 | 154.8° | 41.5° |
H12 | C12 | C47 | H47A | 85.0° | 75.9° |
H12A | C12 | C47 | H47 | 84.5° | 76.5° |
H12A | C12 | C47 | H47A | 35.8° | 166.2° |
H27 | C27 | C28 | H28 | 127.0° | 179.9° |
H27 | C27 | C28 | H28A | 113.0° | 60.0° |
H27 | C27 | C28 | H28B | 7.1° | 60.0° |
H27A | C27 | C28 | H28 | 7.4° | 60.1° |
H27A | C27 | C28 | H28A | 127.4° | 180.0° |
H27A | C27 | C28 | H28B | 112.6° | 60.0° |
H28 | C28 | H28A | H28B | 120.0° | 120.0° |
H26 | C26 | H26A | H26B | 120.0° | 120.0° |
H25 | C25 | H25A | H25B | 120.0° | 120.0° |
H48 | C48 | H48A | H48B | 120.0° | 119.9° |