057
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.23Å | |
| C20 | N22 | sing | 1.35Å | 1.34Å | |
| C20 | C15 | sing | 1.48Å | 1.51Å | |
| N22 | C23 | sing | 1.47Å | 1.46Å | |
| C23 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | C27 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | O25 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C18 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| N11 | C19 | sing | 1.46Å | 1.49Å | |
| N11 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| C12 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.47Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.41Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.38Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| N4 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | N22 | 124.0° | 120.0° |
| O21 | C20 | C15 | 120.4° | 120.0° |
| N22 | C20 | C15 | 115.6° | 120.0° |
| C20 | N22 | C23 | 129.5° | 120.0° |
| C20 | N22 | HN22 | 115.2° | 120.0° |
| C20 | C15 | C16 | 121.0° | 120.0° |
| C20 | C15 | C17 | 118.7° | 120.0° |
| N22 | C23 | C26 | 113.1° | 109.5° |
| N22 | C23 | C27 | 109.5° | 109.5° |
| N22 | C23 | C24 | 104.9° | 109.5° |
| C23 | N22 | HN22 | 115.3° | 119.9° |
| C26 | C23 | C27 | 108.4° | 109.5° |
| C26 | C23 | C24 | 111.3° | 109.5° |
| C23 | C26 | H26 | 109.5° | 109.5° |
| C23 | C26 | H26A | 109.5° | 109.5° |
| C23 | C26 | H26B | 109.5° | 109.5° |
| C27 | C23 | C24 | 109.7° | 109.5° |
| C23 | C27 | H27 | 109.5° | 109.5° |
| C23 | C27 | H27A | 109.5° | 109.5° |
| C23 | C27 | H27B | 109.4° | 109.5° |
| C23 | C24 | O25 | 113.4° | 109.5° |
| C23 | C24 | H24 | 108.2° | 109.5° |
| C23 | C24 | H24A | 107.3° | 109.5° |
| O25 | C24 | H24 | 108.2° | 109.4° |
| O25 | C24 | H24A | 107.3° | 109.5° |
| C24 | O25 | HO25 | 109.5° | 114.1° |
| C16 | C15 | C17 | 120.3° | 120.0° |
| C15 | C16 | C18 | 119.9° | 120.6° |
| C15 | C16 | H16 | 120.1° | 119.7° |
| C15 | C17 | C14 | 119.0° | 119.4° |
| C15 | C17 | H17 | 120.5° | 120.3° |
| C16 | C18 | C13 | 120.3° | 120.2° |
| C18 | C16 | H16 | 120.0° | 119.6° |
| C16 | C18 | H18 | 119.9° | 119.9° |
| C18 | C13 | N11 | 132.3° | 133.0° |
| C18 | C13 | C14 | 119.2° | 119.6° |
| C13 | C18 | H18 | 119.9° | 119.9° |
| N11 | C13 | C14 | 108.5° | 107.4° |
| C13 | N11 | C19 | 124.3° | 124.9° |
| C13 | N11 | C12 | 110.6° | 110.3° |
| C13 | C14 | C17 | 121.4° | 120.1° |
| C13 | C14 | C10 | 104.9° | 106.0° |
| C19 | N11 | C12 | 125.1° | 124.9° |
| N11 | C19 | H19 | 109.5° | 109.5° |
| N11 | C19 | H19A | 109.5° | 109.5° |
| N11 | C19 | H19B | 109.5° | 109.5° |
| N11 | C12 | C10 | 105.8° | 109.8° |
| N11 | C12 | H12 | 127.1° | 125.1° |
| C12 | C10 | C14 | 110.3° | 106.5° |
| C12 | C10 | C9 | 123.2° | 126.8° |
| C10 | C12 | H12 | 127.1° | 125.1° |
| C17 | C14 | C10 | 133.7° | 133.9° |
| C14 | C17 | H17 | 120.5° | 120.3° |
| C14 | C10 | C9 | 126.5° | 126.7° |
| C10 | C9 | N5 | 121.1° | 125.3° |
| C10 | C9 | C8 | 123.6° | 125.2° |
| N5 | C9 | C8 | 115.3° | 109.5° |
| C9 | N5 | C6 | 107.6° | 110.0° |
| C9 | N5 | HN5 | 126.2° | 125.1° |
| C9 | C8 | C7 | 98.6° | 106.8° |
| C9 | C8 | H8 | 130.7° | 126.5° |
| N5 | C6 | C7 | 106.0° | 107.2° |
| N5 | C6 | N4 | 133.7° | 133.0° |
| C6 | N5 | HN5 | 126.2° | 125.0° |
| C8 | C7 | C3 | 127.7° | 134.1° |
| C8 | C7 | C6 | 112.5° | 106.5° |
| C7 | C8 | H8 | 130.7° | 126.6° |
| C3 | C7 | C6 | 119.8° | 119.4° |
| C7 | C3 | C2 | 118.7° | 118.0° |
| C7 | C3 | H3 | 120.6° | 121.0° |
| C7 | C6 | N4 | 120.4° | 119.8° |
| C3 | C2 | C1 | 119.5° | 119.5° |
| C2 | C3 | H3 | 120.7° | 121.0° |
| C3 | C2 | H2 | 120.3° | 120.3° |
| C2 | C1 | N4 | 120.8° | 121.6° |
| C1 | C2 | H2 | 120.2° | 120.2° |
| C2 | C1 | H1 | 119.6° | 119.2° |
| C6 | N4 | C1 | 120.9° | 121.7° |
| N4 | C1 | H1 | 119.6° | 119.2° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.4° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H24 | C24 | H24A | 112.6° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | N22 | C15 | 179.2° | 179.8° |
| O21 | C20 | N22 | C23 | 0.3° | 0.0° |
| O21 | C20 | C15 | C16 | 10.3° | 180.0° |
| O21 | C20 | C15 | C17 | 169.1° | 0.4° |
| O21 | C20 | N22 | HN22 | 179.7° | 180.0° |
| C20 | N22 | C23 | HN22 | 180.0° | 180.0° |
| C20 | N22 | C23 | C26 | 51.1° | 60.0° |
| C20 | N22 | C23 | C27 | 69.9° | 60.0° |
| C20 | N22 | C23 | C24 | 172.5° | 180.0° |
| N22 | C20 | C15 | C16 | 170.5° | 0.2° |
| N22 | C20 | C15 | C17 | 10.1° | 179.5° |
| C15 | C20 | N22 | C23 | 179.5° | 179.8° |
| C20 | C15 | C16 | C17 | 179.4° | 179.7° |
| C20 | C15 | C16 | C18 | 179.3° | 179.9° |
| C20 | C15 | C17 | C14 | 179.5° | 179.8° |
| C15 | C20 | N22 | HN22 | 0.5° | 0.2° |
| C20 | C15 | C16 | H16 | 0.7° | 0.0° |
| C20 | C15 | C17 | H17 | 0.4° | 0.1° |
| N22 | C23 | C26 | C27 | 121.6° | 120.0° |
| N22 | C23 | C26 | C24 | 117.7° | 120.0° |
| N22 | C23 | C27 | C24 | 114.6° | 120.0° |
| N22 | C23 | C24 | O25 | 153.2° | 180.0° |
| N22 | C23 | C26 | H26 | 28.4° | 60.0° |
| N22 | C23 | C26 | H26A | 91.6° | 179.9° |
| N22 | C23 | C26 | H26B | 148.3° | 60.0° |
| N22 | C23 | C27 | H27 | 164.4° | 60.0° |
| N22 | C23 | C27 | H27A | 44.4° | 180.0° |
| N22 | C23 | C27 | H27B | 75.6° | 60.0° |
| N22 | C23 | C24 | H24 | 86.8° | 60.0° |
| N22 | C23 | C24 | H24A | 34.9° | 60.0° |
| C26 | C23 | C27 | C24 | 121.7° | 120.0° |
| C26 | C23 | C24 | O25 | 30.7° | 60.0° |
| C26 | C23 | N22 | HN22 | 128.9° | 120.0° |
| C23 | C26 | H26 | H26A | 120.0° | 120.0° |
| C23 | C26 | H26 | H26B | 120.0° | 120.0° |
| C23 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C23 | C27 | H27 | 40.6° | 180.0° |
| C26 | C23 | C27 | H27A | 79.4° | 60.0° |
| C26 | C23 | C27 | H27B | 160.6° | 60.0° |
| C26 | C23 | C24 | H24 | 150.7° | 180.0° |
| C26 | C23 | C24 | H24A | 87.6° | 60.0° |
| C27 | C23 | C24 | O25 | 89.3° | 60.0° |
| C27 | C23 | N22 | HN22 | 110.1° | 120.0° |
| C27 | C23 | C26 | H26 | 150.0° | 60.0° |
| C27 | C23 | C26 | H26A | 30.0° | 60.0° |
| C27 | C23 | C26 | H26B | 90.1° | 180.0° |
| C23 | C27 | H27 | H27A | 120.0° | 120.0° |
| C23 | C27 | H27 | H27B | 120.0° | 120.0° |
| C23 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C23 | C24 | H24 | 30.7° | 60.0° |
| C27 | C23 | C24 | H24A | 152.4° | 180.0° |
| C23 | C24 | O25 | H24 | 120.0° | 120.0° |
| C23 | C24 | O25 | H24A | 118.3° | 120.0° |
| C24 | C23 | N22 | HN22 | 7.5° | 0.0° |
| C24 | C23 | C26 | H26 | 89.3° | 180.0° |
| C24 | C23 | C26 | H26A | 150.6° | 60.0° |
| C24 | C23 | C26 | H26B | 30.6° | 60.0° |
| C24 | C23 | C27 | H27 | 81.1° | 60.0° |
| C24 | C23 | C27 | H27A | 158.9° | 60.0° |
| C24 | C23 | C27 | H27B | 38.9° | 180.0° |
| C23 | C24 | H24 | H24A | 118.4° | 120.0° |
| C23 | C24 | O25 | HO25 | 95.9° | 180.0° |
| O25 | C24 | H24 | H24A | 118.4° | 120.0° |
| C15 | C16 | C18 | H16 | 180.0° | 180.0° |
| C15 | C16 | C18 | C13 | 0.4° | 0.0° |
| C16 | C15 | C17 | C14 | 0.1° | 0.5° |
| C15 | C16 | C18 | H18 | 179.6° | 180.0° |
| C16 | C15 | C17 | H17 | 179.9° | 179.7° |
| C17 | C15 | C16 | C18 | 0.1° | 0.3° |
| C15 | C17 | C14 | C13 | 0.0° | 0.5° |
| C15 | C17 | C14 | H17 | 180.0° | 179.8° |
| C15 | C17 | C14 | C10 | 179.6° | 179.8° |
| C17 | C15 | C16 | H16 | 179.9° | 179.7° |
| C16 | C18 | C13 | H18 | 180.0° | 180.0° |
| C16 | C18 | C13 | N11 | 179.9° | 180.0° |
| C16 | C18 | C13 | C14 | 0.6° | 0.0° |
| C18 | C13 | N11 | C14 | 179.6° | 180.0° |
| C18 | C13 | N11 | C19 | 0.3° | 0.0° |
| C18 | C13 | N11 | C12 | 179.3° | 180.0° |
| C18 | C13 | C14 | C17 | 0.4° | 0.3° |
| C18 | C13 | C14 | C10 | 180.0° | 180.0° |
| C13 | C18 | C16 | H16 | 179.6° | 180.0° |
| C13 | N11 | C19 | C12 | 179.6° | 180.0° |
| C13 | N11 | C12 | C10 | 0.7° | 0.0° |
| N11 | C13 | C14 | C17 | 180.0° | 179.8° |
| N11 | C13 | C14 | C10 | 0.3° | 0.0° |
| N11 | C13 | C18 | H18 | 0.1° | 0.0° |
| C13 | N11 | C19 | H19 | 26.6° | 90.0° |
| C13 | N11 | C19 | H19A | 93.4° | 150.0° |
| C13 | N11 | C19 | H19B | 146.6° | 30.1° |
| C13 | N11 | C12 | H12 | 179.3° | 180.0° |
| C14 | C13 | N11 | C19 | 179.9° | 180.0° |
| C14 | C13 | N11 | C12 | 0.2° | 0.0° |
| C13 | C14 | C10 | C12 | 0.7° | 0.0° |
| C13 | C14 | C17 | C10 | 179.6° | 179.7° |
| C13 | C14 | C10 | C9 | 178.9° | 180.0° |
| C14 | C13 | C18 | H18 | 179.4° | 180.0° |
| C13 | C14 | C17 | H17 | 180.0° | 179.7° |
| C19 | N11 | C12 | C10 | 179.6° | 180.0° |
| N11 | C19 | H19 | H19A | 120.0° | 120.1° |
| N11 | C19 | H19 | H19B | 120.0° | 120.0° |
| N11 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | N11 | C12 | H12 | 0.4° | 0.0° |
| N11 | C12 | C10 | H12 | 180.0° | 179.9° |
| N11 | C12 | C10 | C14 | 0.9° | 0.0° |
| N11 | C12 | C10 | C9 | 179.2° | 180.0° |
| C12 | N11 | C19 | H19 | 153.0° | 90.0° |
| C12 | N11 | C19 | H19A | 87.0° | 30.0° |
| C12 | N11 | C19 | H19B | 33.0° | 150.0° |
| C12 | C10 | C14 | C17 | 179.6° | 179.7° |
| C12 | C10 | C14 | C9 | 178.2° | 180.0° |
| C12 | C10 | C9 | N5 | 22.9° | 140.0° |
| C12 | C10 | C9 | C8 | 157.8° | 40.2° |
| C17 | C14 | C10 | C9 | 1.4° | 0.3° |
| C14 | C10 | C9 | N5 | 155.1° | 40.0° |
| C14 | C10 | C9 | C8 | 24.2° | 139.8° |
| C14 | C10 | C12 | H12 | 179.1° | 180.0° |
| C10 | C14 | C17 | H17 | 0.4° | 0.1° |
| C10 | C9 | N5 | C8 | 179.4° | 179.8° |
| C10 | C9 | N5 | C6 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C9 | C10 | C12 | H12 | 0.8° | 0.1° |
| C10 | C9 | N5 | HN5 | 0.3° | 0.0° |
| C10 | C9 | C8 | H8 | 0.5° | 0.1° |
| C9 | N5 | C6 | HN5 | 180.0° | 180.0° |
| N5 | C9 | C8 | C7 | 0.2° | 0.2° |
| C9 | N5 | C6 | C7 | 0.3° | 0.1° |
| C9 | N5 | C6 | N4 | 179.5° | 180.0° |
| N5 | C9 | C8 | H8 | 179.9° | 179.7° |
| C8 | C9 | N5 | C6 | 0.3° | 0.2° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C3 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.2° |
| C8 | C9 | N5 | HN5 | 179.7° | 179.8° |
| N5 | C6 | C7 | C8 | 0.2° | 0.0° |
| N5 | C6 | C7 | C3 | 179.9° | 179.9° |
| N5 | C6 | C7 | N4 | 179.4° | 179.9° |
| N5 | C6 | N4 | C1 | 179.8° | 179.8° |
| C8 | C7 | C3 | C6 | 179.9° | 179.8° |
| C8 | C7 | C3 | C2 | 179.8° | 180.0° |
| C8 | C7 | C6 | N4 | 179.6° | 179.9° |
| C8 | C7 | C3 | H3 | 0.2° | 0.1° |
| C7 | C3 | C2 | H3 | 180.0° | 179.9° |
| C7 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C7 | C6 | N4 | 0.5° | 0.0° |
| C3 | C7 | C8 | H8 | 0.1° | 0.1° |
| C7 | C3 | C2 | H2 | 179.9° | 180.0° |
| C6 | C7 | C3 | C2 | 0.2° | 0.2° |
| C7 | C6 | N4 | C1 | 0.6° | 0.4° |
| C7 | C6 | N5 | HN5 | 179.7° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.8° |
| C6 | C7 | C3 | H3 | 179.7° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N4 | 0.1° | 0.4° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C1 | N4 | C6 | 0.4° | 0.6° |
| C2 | C1 | N4 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| N4 | C6 | N5 | HN5 | 0.5° | 0.0° |
| C6 | N4 | C1 | H1 | 179.6° | 179.8° |
| N4 | C1 | C2 | H2 | 179.9° | 179.6° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H24 | C24 | O25 | HO25 | 144.1° | 59.9° |
| H24A | C24 | O25 | HO25 | 22.4° | 60.0° |
| H16 | C16 | C18 | H18 | 0.4° | 0.1° |
| H19 | C19 | H19A | H19B | 120.0° | 119.9° |
| H3 | C3 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
