727
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| N1 | C3 | sing | 1.35Å | 1.36Å | |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| N2 | C14 | sing | 1.39Å | 1.38Å | |
| C3 | C13 | sing | 1.47Å | 1.45Å | |
| C3 | O19 | doub | 1.22Å | 1.23Å | |
| N4 | C5 | sing | 1.35Å | 1.37Å | |
| N4 | C8 | sing | 1.34Å | 1.42Å | |
| C5 | C6 | sing | 1.52Å | 1.56Å | |
| C5 | O10 | doub | 1.21Å | 1.28Å | |
| C6 | N7 | sing | 1.47Å | 1.49Å | |
| C6 | C11 | sing | 1.51Å | 1.54Å | |
| C6 | C12 | sing | 1.53Å | 1.57Å | |
| N7 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C11 | C22 | doub | 1.38Å | 1.45Å | Aromatic |
| C11 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | O20 | sing | 1.36Å | 1.33Å | |
| O20 | C21 | sing | 1.43Å | 1.47Å | |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C3 | 114.8° | 109.4° |
| N2 | N1 | C12 | 121.3° | 125.4° |
| N1 | N2 | C14 | 102.7° | 109.4° |
| N1 | N2 | HN2 | 111.8° | 125.2° |
| C3 | N1 | C12 | 123.6° | 125.3° |
| N1 | C3 | C13 | 104.2° | 107.2° |
| N1 | C3 | O19 | 127.0° | 126.4° |
| N1 | C12 | C6 | 105.0° | 109.5° |
| N1 | C12 | H12 | 111.0° | 109.4° |
| N1 | C12 | H12A | 111.0° | 109.5° |
| N2 | C14 | C13 | 112.4° | 107.4° |
| N2 | C14 | C15 | 124.6° | 133.0° |
| C14 | N2 | HN2 | 111.8° | 125.3° |
| C13 | C3 | O19 | 128.8° | 126.4° |
| C3 | C13 | C14 | 106.0° | 106.6° |
| C3 | C13 | C18 | 131.8° | 133.4° |
| C5 | N4 | C8 | 111.3° | 111.6° |
| N4 | C5 | C6 | 107.5° | 105.7° |
| N4 | C5 | O10 | 128.5° | 127.2° |
| C5 | N4 | HN4 | 124.4° | 124.2° |
| N4 | C8 | N7 | 108.0° | 112.5° |
| N4 | C8 | O9 | 127.3° | 123.7° |
| C8 | N4 | HN4 | 124.4° | 124.2° |
| C6 | C5 | O10 | 123.4° | 127.1° |
| C5 | C6 | N7 | 100.4° | 103.6° |
| C5 | C6 | C11 | 113.7° | 110.6° |
| C5 | C6 | C12 | 105.2° | 110.6° |
| N7 | C6 | C11 | 108.2° | 110.6° |
| N7 | C6 | C12 | 115.3° | 110.6° |
| C6 | N7 | C8 | 112.6° | 106.6° |
| C6 | N7 | HN7 | 123.7° | 126.7° |
| C11 | C6 | C12 | 113.5° | 110.7° |
| C6 | C11 | C22 | 121.0° | 120.0° |
| C6 | C11 | C26 | 120.1° | 120.0° |
| C6 | C12 | H12 | 111.0° | 109.4° |
| C6 | C12 | H12A | 111.0° | 109.5° |
| N7 | C8 | O9 | 124.5° | 123.8° |
| C8 | N7 | HN7 | 123.7° | 126.7° |
| C22 | C11 | C26 | 118.9° | 120.0° |
| C11 | C22 | C23 | 118.9° | 120.0° |
| C11 | C22 | H22 | 120.5° | 120.0° |
| C11 | C26 | C25 | 121.1° | 120.0° |
| C11 | C26 | H26 | 119.5° | 120.0° |
| C14 | C13 | C18 | 122.3° | 120.0° |
| C13 | C14 | C15 | 123.0° | 119.6° |
| C13 | C18 | C17 | 115.4° | 119.6° |
| C13 | C18 | H18 | 122.3° | 120.2° |
| C14 | C15 | C16 | 115.7° | 120.0° |
| C14 | C15 | H15 | 122.2° | 120.0° |
| C15 | C16 | C17 | 120.7° | 120.5° |
| C16 | C15 | H15 | 122.1° | 120.0° |
| C15 | C16 | H16 | 119.6° | 119.8° |
| C16 | C17 | C18 | 123.0° | 120.2° |
| C16 | C17 | O20 | 124.1° | 119.9° |
| C17 | C16 | H16 | 119.7° | 119.7° |
| C18 | C17 | O20 | 113.0° | 119.8° |
| C17 | C18 | H18 | 122.3° | 120.2° |
| C17 | O20 | C21 | 115.6° | 117.0° |
| O20 | C21 | H21 | 109.5° | 109.5° |
| O20 | C21 | H21A | 109.5° | 109.5° |
| O20 | C21 | H21B | 109.4° | 109.4° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C23 | C22 | H22 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C23 | C24 | C25 | 121.1° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.1° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | H26 | 119.5° | 120.0° |
| H12 | C12 | H12A | 108.0° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C3 | C12 | 173.7° | 179.7° |
| N1 | N2 | C14 | HN2 | 120.0° | 180.0° |
| N2 | N1 | C3 | C13 | 0.3° | 0.0° |
| N2 | N1 | C3 | O19 | 179.2° | 180.0° |
| N2 | N1 | C12 | C6 | 78.4° | 89.9° |
| N1 | N2 | C14 | C13 | 0.4° | 0.0° |
| N1 | N2 | C14 | C15 | 178.8° | 179.9° |
| N2 | N1 | C12 | H12 | 41.6° | 30.0° |
| N2 | N1 | C12 | H12A | 161.7° | 150.0° |
| C3 | N1 | N2 | C14 | 0.0° | 0.0° |
| N1 | C3 | C13 | O19 | 179.6° | 179.9° |
| C3 | N1 | C12 | C6 | 94.9° | 89.7° |
| N1 | C3 | C13 | C14 | 0.6° | 0.0° |
| N1 | C3 | C13 | C18 | 179.6° | 179.9° |
| C3 | N1 | N2 | HN2 | 120.0° | 180.0° |
| C3 | N1 | C12 | H12 | 145.1° | 150.4° |
| C3 | N1 | C12 | H12A | 25.0° | 30.4° |
| C12 | N1 | N2 | C14 | 173.9° | 179.7° |
| C12 | N1 | C3 | C13 | 173.4° | 179.7° |
| C12 | N1 | C3 | O19 | 7.1° | 0.4° |
| N1 | C12 | C6 | C5 | 62.0° | 64.3° |
| N1 | C12 | C6 | N7 | 47.5° | 49.9° |
| N1 | C12 | C6 | C11 | 173.2° | 172.8° |
| N1 | C12 | C6 | H12 | 120.0° | 119.9° |
| N1 | C12 | C6 | H12A | 120.0° | 120.0° |
| C12 | N1 | N2 | HN2 | 66.1° | 0.3° |
| N1 | C12 | H12 | H12A | 121.9° | 120.0° |
| N2 | C14 | C13 | C3 | 0.6° | 0.0° |
| N2 | C14 | C13 | C15 | 179.2° | 179.9° |
| N2 | C14 | C13 | C18 | 179.8° | 180.0° |
| N2 | C14 | C15 | C16 | 179.5° | 179.9° |
| N2 | C14 | C15 | H15 | 0.5° | 0.1° |
| C3 | C13 | C14 | C18 | 179.2° | 180.0° |
| C3 | C13 | C14 | C15 | 178.6° | 180.0° |
| C3 | C13 | C18 | C17 | 178.7° | 179.9° |
| C3 | C13 | C18 | H18 | 1.3° | 0.0° |
| O19 | C3 | C13 | C14 | 179.0° | 180.0° |
| O19 | C3 | C13 | C18 | 0.1° | 0.0° |
| C5 | N4 | C8 | HN4 | 180.0° | 179.7° |
| N4 | C5 | C6 | O10 | 172.2° | 179.9° |
| N4 | C5 | C6 | N7 | 3.6° | 0.0° |
| N4 | C5 | C6 | C11 | 118.9° | 118.5° |
| N4 | C5 | C6 | C12 | 116.4° | 118.5° |
| C5 | N4 | C8 | N7 | 4.3° | 0.0° |
| C5 | N4 | C8 | O9 | 170.8° | 180.0° |
| C8 | N4 | C5 | C6 | 5.0° | 0.0° |
| C8 | N4 | C5 | O10 | 176.7° | 179.9° |
| N4 | C8 | N7 | C6 | 1.8° | 0.0° |
| N4 | C8 | N7 | O9 | 175.3° | 179.9° |
| N4 | C8 | N7 | HN7 | 178.2° | 180.0° |
| C5 | C6 | N7 | C11 | 119.3° | 118.5° |
| C5 | C6 | N7 | C12 | 112.4° | 118.5° |
| C5 | C6 | C11 | C12 | 120.2° | 122.9° |
| C5 | C6 | N7 | C8 | 1.1° | 0.0° |
| C5 | C6 | C11 | C22 | 22.3° | 89.3° |
| C5 | C6 | C11 | C26 | 157.0° | 90.4° |
| C6 | C5 | N4 | HN4 | 175.1° | 179.8° |
| C5 | C6 | N7 | HN7 | 178.9° | 180.0° |
| C5 | C6 | C12 | H12 | 58.0° | 55.7° |
| C5 | C6 | C12 | H12A | 178.0° | 175.7° |
| O10 | C5 | C6 | N7 | 175.8° | 180.0° |
| O10 | C5 | C6 | C11 | 68.9° | 61.4° |
| O10 | C5 | C6 | C12 | 55.9° | 61.5° |
| O10 | C5 | N4 | HN4 | 3.4° | 0.3° |
| N7 | C6 | C11 | C12 | 129.3° | 122.9° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | O9 | 173.6° | 180.0° |
| N7 | C6 | C11 | C22 | 88.3° | 24.8° |
| N7 | C6 | C11 | C26 | 92.4° | 155.4° |
| N7 | C6 | C12 | H12 | 167.5° | 169.8° |
| N7 | C6 | C12 | H12A | 72.4° | 70.2° |
| C11 | C6 | N7 | C8 | 120.4° | 118.5° |
| C6 | C11 | C22 | C26 | 179.3° | 179.8° |
| C6 | C11 | C22 | C23 | 178.3° | 179.9° |
| C6 | C11 | C26 | C25 | 178.1° | 179.8° |
| C11 | C6 | N7 | HN7 | 59.6° | 61.5° |
| C11 | C6 | C12 | H12 | 66.9° | 67.3° |
| C11 | C6 | C12 | H12A | 53.2° | 52.8° |
| C6 | C11 | C22 | H22 | 1.7° | 0.0° |
| C6 | C11 | C26 | H26 | 1.9° | 0.0° |
| C12 | C6 | N7 | C8 | 111.3° | 118.5° |
| C12 | C6 | C11 | C22 | 142.4° | 147.8° |
| C12 | C6 | C11 | C26 | 36.9° | 32.5° |
| C12 | C6 | N7 | HN7 | 68.7° | 61.5° |
| C6 | C12 | H12 | H12A | 121.8° | 120.0° |
| N7 | C8 | N4 | HN4 | 175.7° | 179.7° |
| O9 | C8 | N4 | HN4 | 9.1° | 0.2° |
| O9 | C8 | N7 | HN7 | 6.4° | 0.1° |
| C11 | C22 | C23 | H22 | 180.0° | 180.0° |
| C11 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C11 | C26 | C25 | 1.2° | 0.5° |
| C11 | C22 | C23 | H23 | 179.4° | 180.0° |
| C22 | C11 | C26 | H26 | 178.8° | 179.7° |
| C26 | C11 | C22 | C23 | 1.1° | 0.3° |
| C11 | C26 | C25 | C24 | 0.9° | 0.4° |
| C11 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C11 | C22 | H22 | 178.9° | 179.7° |
| C11 | C26 | C25 | H25 | 179.1° | 179.7° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.0° |
| C13 | C14 | N2 | HN2 | 120.4° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C18 | H18 | 179.8° | 180.0° |
| C18 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | O20 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | N2 | HN2 | 58.8° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | O20 | 179.7° | 180.0° |
| C16 | C17 | C18 | O20 | 179.9° | 180.0° |
| C16 | C17 | O20 | C21 | 0.9° | 0.0° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C18 | C17 | O20 | C21 | 179.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.6° | 180.0° |
| O20 | C17 | C16 | H16 | 0.3° | 0.0° |
| O20 | C17 | C18 | H18 | 0.1° | 0.0° |
| C17 | O20 | C21 | H21 | 180.0° | 60.0° |
| C17 | O20 | C21 | H21A | 60.0° | 60.0° |
| C17 | O20 | C21 | H21B | 60.0° | 180.0° |
| O20 | C21 | H21 | H21A | 120.0° | 120.0° |
| O20 | C21 | H21 | H21B | 120.0° | 120.0° |
| O20 | C21 | H21A | H21B | 120.0° | 119.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.2° |
| C24 | C23 | C22 | H22 | 179.4° | 180.0° |
| C23 | C24 | C25 | H25 | 179.6° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C23 | H23 | 179.7° | 179.9° |
| C24 | C25 | C26 | H26 | 179.1° | 179.8° |
| C26 | C25 | C24 | H24 | 179.6° | 179.8° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 0.6° | 0.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.4° | 0.0° |
| H25 | C25 | C26 | H26 | 0.9° | 0.0° |
