1FR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.49Å | |
| C22 | N7 | sing | 1.47Å | 1.47Å | |
| C22 | C29 | sing | 1.53Å | 1.53Å | |
| C17 | C14 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.79Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.48Å | 1.49Å | Aromatic |
| C8 | C4 | sing | 1.47Å | 1.50Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O21 | sing | 1.35Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.36Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | O20 | sing | 1.43Å | 1.44Å | |
| O21 | N9 | sing | 1.41Å | 1.44Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| 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 | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C23 | 120.1° | 120.0° |
| C28 | C27 | C26 | 120.6° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C28 | C27 | H27 | 119.7° | 120.0° |
| C28 | C23 | C24 | 118.6° | 120.0° |
| C28 | C23 | C22 | 122.6° | 120.0° |
| C23 | C28 | H28 | 119.9° | 120.0° |
| C27 | C26 | C25 | 119.9° | 120.1° |
| C26 | C27 | H27 | 119.7° | 120.0° |
| C27 | C26 | H26 | 120.1° | 119.9° |
| C26 | C25 | C24 | 119.3° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| C26 | C25 | H25 | 120.4° | 120.0° |
| C23 | C24 | C25 | 121.5° | 120.0° |
| C24 | C23 | C22 | 118.7° | 120.0° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C25 | C24 | H24 | 119.2° | 120.0° |
| C24 | C25 | H25 | 120.3° | 120.0° |
| C23 | C22 | N7 | 116.3° | 109.4° |
| C23 | C22 | C29 | 109.7° | 109.4° |
| C23 | C22 | H22 | 103.7° | 109.5° |
| N7 | C22 | C29 | 106.8° | 109.5° |
| C22 | N7 | C2 | 127.1° | 119.9° |
| N7 | C22 | H22 | 106.8° | 109.5° |
| C22 | N7 | HN7 | 103.9° | 120.0° |
| C29 | C22 | H22 | 113.7° | 109.5° |
| C22 | C29 | H29 | 109.5° | 109.4° |
| C22 | C29 | H29A | 109.5° | 109.4° |
| C22 | C29 | H29B | 109.4° | 109.5° |
| C14 | C17 | C18 | 111.1° | 109.4° |
| C17 | C14 | C15 | 121.3° | 119.9° |
| C17 | C14 | C13 | 119.5° | 119.9° |
| C14 | C17 | H17 | 108.9° | 109.5° |
| C14 | C17 | H17A | 108.6° | 109.4° |
| C17 | C18 | C19 | 112.3° | 109.4° |
| C18 | C17 | H17 | 109.0° | 109.5° |
| C18 | C17 | H17A | 108.6° | 109.5° |
| C17 | C18 | H18 | 108.5° | 109.5° |
| C17 | C18 | H18A | 107.9° | 109.5° |
| C14 | C15 | C10 | 120.5° | 119.9° |
| C15 | C14 | C13 | 119.2° | 120.2° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C15 | C10 | C11 | 119.9° | 119.7° |
| C15 | C10 | C8 | 120.4° | 120.1° |
| C10 | C15 | H15 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C13 | C12 | CL | 119.6° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C11 | C12 | CL | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.6° | 119.8° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C11 | C10 | C8 | 119.7° | 120.1° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C10 | C8 | C4 | 126.1° | 126.4° |
| C10 | C8 | N9 | 125.6° | 126.4° |
| C4 | C8 | N9 | 108.3° | 107.1° |
| C8 | C4 | C5 | 106.1° | 106.5° |
| C8 | C4 | C3 | 133.5° | 134.7° |
| C8 | N9 | O21 | 107.5° | 109.6° |
| C5 | C4 | C3 | 120.3° | 118.8° |
| C4 | C5 | C6 | 121.6° | 118.8° |
| C4 | C5 | O21 | 109.9° | 107.1° |
| C4 | C3 | C2 | 117.6° | 118.6° |
| C4 | C3 | H3 | 121.2° | 120.7° |
| C6 | C5 | O21 | 128.5° | 134.1° |
| C5 | C6 | N1 | 117.7° | 120.6° |
| C5 | C6 | H6 | 121.1° | 119.7° |
| C5 | O21 | N9 | 108.2° | 109.6° |
| C6 | N1 | C2 | 122.2° | 122.3° |
| N1 | C6 | H6 | 121.1° | 119.7° |
| C3 | C2 | N1 | 120.5° | 121.0° |
| C3 | C2 | N7 | 121.4° | 119.5° |
| C2 | C3 | H3 | 121.2° | 120.7° |
| N1 | C2 | N7 | 118.1° | 119.5° |
| C2 | N7 | HN7 | 104.0° | 120.1° |
| C18 | C19 | O20 | 109.6° | 109.4° |
| C19 | C18 | H18 | 108.5° | 109.4° |
| C19 | C18 | H18A | 107.9° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C18 | C19 | H19A | 109.4° | 109.5° |
| O20 | C19 | H19 | 109.4° | 109.4° |
| O20 | C19 | H19A | 109.4° | 109.5° |
| C19 | O20 | HO20 | 109.5° | 113.9° |
| H17 | C17 | H17A | 110.8° | 109.5° |
| H18 | C18 | H18A | 111.8° | 109.5° |
| H19 | C19 | H19A | 109.6° | 109.5° |
| H29 | C29 | H29A | 109.4° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C23 | H28 | 180.0° | 179.7° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.5° | 0.0° |
| C27 | C28 | C23 | C24 | 0.1° | 0.0° |
| C27 | C28 | C23 | C22 | 179.9° | 180.0° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C23 | C28 | C27 | C26 | 0.4° | 0.0° |
| C28 | C23 | C24 | C22 | 179.9° | 180.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.0° |
| C28 | C23 | C22 | N7 | 20.2° | 140.0° |
| C28 | C23 | C22 | C29 | 101.1° | 100.0° |
| C23 | C28 | C27 | H27 | 179.6° | 179.9° |
| C28 | C23 | C24 | H24 | 179.9° | 179.9° |
| C28 | C23 | C22 | H22 | 137.1° | 20.0° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C26 | C27 | C28 | H28 | 179.6° | 179.7° |
| C27 | C26 | C25 | H25 | 179.7° | 180.0° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.5° | 179.9° |
| C26 | C25 | C24 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C24 | C23 | C22 | N7 | 159.7° | 40.0° |
| C24 | C23 | C22 | C29 | 79.0° | 80.0° |
| C24 | C23 | C28 | H28 | 179.9° | 179.7° |
| C24 | C23 | C22 | H22 | 42.8° | 160.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 179.9° | 180.0° |
| C24 | C25 | C26 | H26 | 179.7° | 180.0° |
| C23 | C22 | N7 | C29 | 122.8° | 119.9° |
| C23 | C22 | N7 | H22 | 115.2° | 120.0° |
| C23 | C22 | C29 | H22 | 115.6° | 120.0° |
| C23 | C22 | N7 | C2 | 55.8° | 155.0° |
| C22 | C23 | C28 | H28 | 0.1° | 0.3° |
| C22 | C23 | C24 | H24 | 0.0° | 0.1° |
| C23 | C22 | N7 | HN7 | 64.2° | 25.0° |
| C23 | C22 | C29 | H29 | 113.3° | 60.0° |
| C23 | C22 | C29 | H29A | 6.6° | 180.0° |
| C23 | C22 | C29 | H29B | 126.7° | 60.0° |
| N7 | C22 | C29 | H22 | 117.6° | 120.0° |
| C22 | N7 | C2 | C3 | 1.0° | 0.0° |
| C22 | N7 | C2 | N1 | 179.4° | 179.9° |
| C22 | N7 | C2 | HN7 | 120.0° | 180.0° |
| N7 | C22 | C29 | H29 | 13.5° | 180.0° |
| N7 | C22 | C29 | H29A | 133.4° | 60.1° |
| N7 | C22 | C29 | H29B | 106.5° | 59.9° |
| C29 | C22 | N7 | C2 | 178.7° | 85.0° |
| C29 | C22 | N7 | HN7 | 58.7° | 95.0° |
| C22 | C29 | H29 | H29A | 120.0° | 119.9° |
| C22 | C29 | H29 | H29B | 120.0° | 120.0° |
| C22 | C29 | H29A | H29B | 120.0° | 120.0° |
| C14 | C17 | C18 | H17 | 120.0° | 120.0° |
| C14 | C17 | C18 | H17A | 119.3° | 119.9° |
| C17 | C14 | C15 | C13 | 179.8° | 179.9° |
| C17 | C14 | C15 | C10 | 179.9° | 180.0° |
| C17 | C14 | C13 | C12 | 179.9° | 179.9° |
| C14 | C17 | C18 | C19 | 83.2° | 180.0° |
| C14 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C14 | C15 | H15 | 0.1° | 0.3° |
| C17 | C14 | C13 | H13 | 0.1° | 0.1° |
| C14 | C17 | C18 | H18 | 156.8° | 60.0° |
| C14 | C17 | C18 | H18A | 35.6° | 60.1° |
| C18 | C17 | C14 | C15 | 72.1° | 90.0° |
| C18 | C17 | C14 | C13 | 108.1° | 90.1° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 118.8° | 120.0° |
| C17 | C18 | C19 | O20 | 118.1° | 180.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C18 | H18 | H18A | 118.9° | 120.0° |
| C17 | C18 | C19 | H19 | 1.9° | 60.0° |
| C17 | C18 | C19 | H19A | 121.9° | 60.0° |
| C14 | C15 | C10 | H15 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C14 | C15 | C10 | C11 | 0.3° | 0.0° |
| C14 | C15 | C10 | C8 | 179.7° | 180.0° |
| C15 | C14 | C17 | H17 | 167.9° | 150.0° |
| C15 | C14 | C17 | H17A | 47.2° | 30.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C15 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | C8 | 179.3° | 180.0° |
| C15 | C10 | C8 | C4 | 37.9° | 145.0° |
| C15 | C10 | C8 | N9 | 142.0° | 35.3° |
| C15 | C10 | C11 | H11 | 179.3° | 180.0° |
| C13 | C12 | C11 | CL | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.1° |
| C13 | C12 | C11 | H11 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| CL | C12 | C13 | C14 | 179.9° | 180.0° |
| CL | C12 | C11 | C10 | 179.5° | 179.9° |
| CL | C12 | C13 | H13 | 0.1° | 0.1° |
| CL | C12 | C11 | H11 | 0.5° | 0.1° |
| C13 | C14 | C17 | H17 | 11.9° | 29.9° |
| C13 | C14 | C17 | H17A | 132.6° | 150.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.8° |
| C11 | C10 | C8 | C4 | 142.8° | 35.0° |
| C11 | C10 | C8 | N9 | 37.3° | 144.7° |
| C11 | C10 | C15 | H15 | 179.6° | 179.7° |
| C10 | C8 | C4 | N9 | 179.9° | 179.8° |
| C10 | C8 | C4 | C5 | 179.9° | 180.0° |
| C10 | C8 | C4 | C3 | 0.4° | 0.0° |
| C10 | C8 | N9 | O21 | 179.9° | 179.8° |
| C8 | C10 | C15 | H15 | 0.3° | 0.2° |
| C8 | C10 | C11 | H11 | 0.0° | 0.0° |
| C8 | C4 | C5 | C3 | 179.7° | 180.0° |
| C8 | C4 | C5 | C6 | 179.9° | 180.0° |
| C8 | C4 | C5 | O21 | 0.1° | 0.0° |
| C8 | C4 | C3 | C2 | 180.0° | 180.0° |
| C4 | C8 | N9 | O21 | 0.0° | 0.4° |
| C8 | C4 | C3 | H3 | 0.1° | 0.0° |
| N9 | C8 | C4 | C5 | 0.0° | 0.2° |
| N9 | C8 | C4 | C3 | 179.7° | 179.8° |
| C8 | N9 | O21 | C5 | 0.1° | 0.4° |
| C4 | C5 | C6 | O21 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | O21 | N9 | 0.1° | 0.2° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O21 | 179.7° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.1° |
| C4 | C3 | C2 | N7 | 179.2° | 180.0° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C6 | C5 | O21 | N9 | 179.9° | 179.8° |
| O21 | C5 | C6 | N1 | 179.8° | 179.9° |
| O21 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.1° |
| C6 | N1 | C2 | N7 | 179.3° | 179.9° |
| C3 | C2 | N1 | N7 | 179.6° | 179.9° |
| C3 | C2 | N7 | HN7 | 119.0° | 180.0° |
| C2 | N1 | C6 | H6 | 179.8° | 179.9° |
| N1 | C2 | C3 | H3 | 179.6° | 179.9° |
| N1 | C2 | N7 | HN7 | 60.6° | 0.1° |
| C2 | N7 | C22 | H22 | 59.3° | 35.0° |
| N7 | C2 | C3 | H3 | 0.8° | 0.0° |
| C18 | C19 | O20 | H19 | 120.0° | 120.0° |
| C18 | C19 | O20 | H19A | 119.9° | 120.0° |
| C19 | C18 | C17 | H17 | 36.8° | 60.0° |
| C19 | C18 | C17 | H17A | 157.5° | 60.0° |
| C19 | C18 | H18 | H18A | 118.8° | 120.0° |
| C18 | C19 | H19 | H19A | 119.9° | 120.0° |
| C18 | C19 | O20 | HO20 | 136.0° | 180.0° |
| O20 | C19 | C18 | H18 | 121.9° | 60.0° |
| O20 | C19 | C18 | H18A | 0.6° | 60.0° |
| O20 | C19 | H19 | H19A | 119.9° | 120.0° |
| H28 | C28 | C27 | H27 | 0.4° | 0.4° |
| H27 | C27 | C26 | H26 | 0.5° | 0.1° |
| H26 | C26 | C25 | H25 | 0.3° | 0.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.1° |
| H22 | C22 | N7 | HN7 | 179.3° | 145.0° |
| H22 | C22 | C29 | H29 | 131.0° | 60.0° |
| H22 | C22 | C29 | H29A | 109.0° | 60.0° |
| H22 | C22 | C29 | H29B | 11.0° | 180.0° |
| H17 | C17 | C18 | H18 | 83.2° | 180.0° |
| H17 | C17 | C18 | H18A | 155.6° | 59.9° |
| H17A | C17 | C18 | H18 | 37.5° | 59.9° |
| H17A | C17 | C18 | H18A | 83.7° | NaN° |
| H18 | C18 | C19 | H19 | 118.1° | 180.0° |
| H18 | C18 | C19 | H19A | 1.9° | 60.0° |
| H18A | C18 | C19 | H19 | 120.6° | 59.9° |
| H18A | C18 | C19 | H19A | 119.3° | 180.0° |
| H19 | C19 | O20 | HO20 | 16.0° | 60.0° |
| H19A | C19 | O20 | HO20 | 104.1° | 60.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.1° |
