A1IVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | N7 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | N7 | sing | 1.40Å | 1.45Å | |
| C22 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.38Å | |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C27 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C2 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| N11 | C12 | sing | 1.35Å | 1.39Å | |
| N11 | C20 | sing | 1.35Å | 1.39Å | |
| C12 | C14 | sing | 1.48Å | 1.46Å | |
| O21 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | sing | 1.48Å | 1.46Å | |
| C14 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C5 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.08Å | 1.08Å | |
| C16 | H43 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C25 | H48 | sing | 1.08Å | 1.08Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C18 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C3 | 108.9° | 109.8° |
| C6 | C4 | N7 | 110.6° | 109.8° |
| C6 | C4 | C5 | 110.0° | 109.8° |
| C4 | C6 | H37 | 109.5° | 109.5° |
| C4 | C6 | H39 | 109.5° | 109.5° |
| C4 | C6 | H38 | 109.5° | 109.5° |
| C3 | C4 | N7 | 109.1° | 107.8° |
| C3 | C4 | C5 | 107.1° | 109.8° |
| C4 | C3 | C2 | 111.5° | 108.8° |
| C4 | C3 | H32 | 108.9° | 109.6° |
| C4 | C3 | H33 | 109.0° | 109.7° |
| N7 | C4 | C5 | 111.1° | 109.8° |
| C4 | N7 | C22 | 118.4° | 118.9° |
| C4 | N7 | C8 | 118.5° | 120.6° |
| C4 | C5 | H36 | 109.5° | 109.5° |
| C4 | C5 | H35 | 109.5° | 109.5° |
| C4 | C5 | H34 | 109.5° | 109.4° |
| C3 | C2 | C27 | 105.0° | 110.5° |
| C3 | C2 | C1 | 111.6° | 109.2° |
| C3 | C2 | H28 | 108.5° | 109.2° |
| C2 | C3 | H32 | 109.0° | 109.5° |
| C2 | C3 | H33 | 109.0° | 109.6° |
| C24 | C23 | C22 | 120.5° | 120.0° |
| C23 | C24 | C25 | 120.2° | 119.9° |
| C24 | C23 | H46 | 119.8° | 120.0° |
| C23 | C24 | H47 | 119.9° | 120.1° |
| C23 | C22 | N7 | 123.9° | 119.2° |
| C23 | C22 | C27 | 119.1° | 120.0° |
| C22 | C23 | H46 | 119.7° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.1° |
| C25 | C24 | H47 | 119.9° | 120.0° |
| C24 | C25 | H48 | 120.0° | 120.0° |
| N7 | C22 | C27 | 117.0° | 120.8° |
| C22 | N7 | C8 | 122.9° | 120.5° |
| C22 | C27 | C26 | 120.0° | 119.5° |
| C22 | C27 | C2 | 115.2° | 121.5° |
| C25 | C26 | C27 | 120.2° | 120.3° |
| C26 | C25 | H48 | 120.0° | 119.9° |
| C25 | C26 | H49 | 119.9° | 119.9° |
| N7 | C8 | O9 | 121.4° | 120.0° |
| N7 | C8 | C10 | 121.0° | 120.0° |
| O9 | C8 | C10 | 117.6° | 120.0° |
| C26 | C27 | C2 | 124.7° | 118.9° |
| C27 | C26 | H49 | 119.9° | 119.8° |
| C27 | C2 | C1 | 114.3° | 109.3° |
| C27 | C2 | H28 | 108.7° | 109.3° |
| C8 | C10 | N11 | 114.6° | 109.5° |
| C8 | C10 | H41 | 108.2° | 109.5° |
| C8 | C10 | H40 | 108.2° | 109.5° |
| C2 | C1 | H31 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C1 | C2 | H28 | 108.5° | 109.3° |
| C10 | N11 | C12 | 123.6° | 124.4° |
| C10 | N11 | C20 | 124.9° | 124.5° |
| N11 | C10 | H41 | 108.1° | 109.5° |
| N11 | C10 | H40 | 108.2° | 109.4° |
| O13 | C12 | N11 | 124.8° | 125.7° |
| O13 | C12 | C14 | 129.2° | 125.7° |
| C12 | N11 | C20 | 111.4° | 111.1° |
| N11 | C12 | C14 | 106.0° | 108.6° |
| N11 | C20 | O21 | 125.0° | 125.7° |
| N11 | C20 | C19 | 105.9° | 108.6° |
| C12 | C14 | C19 | 108.3° | 105.9° |
| C12 | C14 | C15 | 131.7° | 134.3° |
| O21 | C20 | C19 | 129.1° | 125.7° |
| C20 | C19 | C14 | 108.3° | 105.9° |
| C20 | C19 | C18 | 131.9° | 134.3° |
| C19 | C14 | C15 | 120.0° | 119.8° |
| C14 | C19 | C18 | 119.8° | 119.8° |
| C14 | C15 | C16 | 120.2° | 119.7° |
| C14 | C15 | H42 | 119.9° | 120.2° |
| C19 | C18 | C17 | 120.4° | 119.7° |
| C19 | C18 | H45 | 119.9° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.5° |
| C16 | C15 | H42 | 119.9° | 120.1° |
| C15 | C16 | H43 | 120.1° | 119.7° |
| C18 | C17 | C16 | 119.8° | 120.5° |
| C18 | C17 | H44 | 120.1° | 119.8° |
| C17 | C18 | H45 | 119.8° | 120.1° |
| C17 | C16 | H43 | 120.1° | 119.8° |
| C16 | C17 | H44 | 120.1° | 119.7° |
| H31 | C1 | H29 | 109.5° | 109.5° |
| H31 | C1 | H30 | 109.4° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.6° |
| H36 | C5 | H35 | 109.5° | 109.5° |
| H36 | C5 | H34 | 109.5° | 109.4° |
| H35 | C5 | H34 | 109.4° | 109.5° |
| H37 | C6 | H39 | 109.5° | 109.5° |
| H37 | C6 | H38 | 109.5° | 109.4° |
| H39 | C6 | H38 | 109.5° | 109.5° |
| H41 | C10 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C3 | N7 | 120.7° | 119.6° |
| C6 | C4 | C3 | C5 | 118.9° | 120.8° |
| C6 | C4 | N7 | C5 | 122.5° | 120.8° |
| C6 | C4 | C3 | C2 | 150.3° | 177.2° |
| C6 | C4 | N7 | C22 | 94.7° | 164.2° |
| C6 | C4 | N7 | C8 | 80.5° | 15.8° |
| C6 | C4 | C3 | H32 | 89.4° | 63.0° |
| C6 | C4 | C3 | H33 | 29.9° | 57.3° |
| C6 | C4 | C5 | H36 | 180.0° | 60.0° |
| C6 | C4 | C5 | H35 | 60.0° | 180.0° |
| C6 | C4 | C5 | H34 | 60.0° | 60.0° |
| C4 | C6 | H37 | H39 | 120.0° | 120.0° |
| C4 | C6 | H37 | H38 | 120.0° | 120.0° |
| C4 | C6 | H39 | H38 | 120.0° | 120.0° |
| C3 | C4 | N7 | C5 | 117.8° | 119.6° |
| C4 | C3 | C2 | H32 | 120.3° | 119.8° |
| C4 | C3 | C2 | H33 | 120.3° | 120.0° |
| C3 | C4 | N7 | C22 | 25.0° | 44.6° |
| C3 | C4 | N7 | C8 | 159.8° | 135.4° |
| C4 | C3 | C2 | C27 | 67.3° | 51.4° |
| C4 | C3 | C2 | C1 | 168.3° | 171.6° |
| C4 | C3 | C2 | H28 | 48.8° | 68.8° |
| C4 | C3 | H32 | H33 | 119.1° | 120.4° |
| C3 | C4 | C5 | H36 | 61.8° | 60.8° |
| C3 | C4 | C5 | H35 | 178.1° | 59.2° |
| C3 | C4 | C5 | H34 | 58.2° | 179.3° |
| C3 | C4 | C6 | H37 | 180.0° | 47.4° |
| C3 | C4 | C6 | H39 | 60.0° | 167.4° |
| C3 | C4 | C6 | H38 | 60.0° | 72.6° |
| N7 | C4 | C3 | C2 | 29.5° | 63.2° |
| C4 | N7 | C22 | C23 | 137.4° | 166.6° |
| C4 | N7 | C22 | C8 | 175.1° | 180.0° |
| C4 | N7 | C22 | C27 | 42.8° | 13.5° |
| C4 | N7 | C8 | O9 | 13.4° | 168.6° |
| C4 | N7 | C8 | C10 | 167.0° | 11.3° |
| N7 | C4 | C3 | H32 | 149.8° | 56.6° |
| N7 | C4 | C3 | H33 | 90.8° | 176.9° |
| N7 | C4 | C5 | H36 | 57.2° | 179.2° |
| N7 | C4 | C5 | H35 | 62.8° | 59.2° |
| N7 | C4 | C5 | H34 | 177.2° | 60.9° |
| N7 | C4 | C6 | H37 | 60.2° | 165.8° |
| N7 | C4 | C6 | H39 | 59.8° | 74.2° |
| N7 | C4 | C6 | H38 | 179.8° | 45.8° |
| C5 | C4 | C3 | C2 | 90.8° | 56.4° |
| C5 | C4 | N7 | C22 | 142.8° | 75.0° |
| C5 | C4 | N7 | C8 | 42.0° | 105.0° |
| C5 | C4 | C3 | H32 | 29.5° | 176.2° |
| C5 | C4 | C3 | H33 | 148.9° | 63.5° |
| C4 | C5 | H36 | H35 | 120.0° | 120.1° |
| C4 | C5 | H36 | H34 | 120.0° | 119.9° |
| C4 | C5 | H35 | H34 | 120.0° | 120.0° |
| C5 | C4 | C6 | H37 | 63.0° | 73.4° |
| C5 | C4 | C6 | H39 | 177.0° | 46.6° |
| C5 | C4 | C6 | H38 | 57.0° | 166.7° |
| C3 | C2 | C27 | C22 | 51.6° | 20.8° |
| C3 | C2 | C27 | C26 | 127.5° | 159.5° |
| C3 | C2 | C27 | C1 | 122.7° | 120.2° |
| C3 | C2 | C27 | H28 | 116.0° | 120.2° |
| C3 | C2 | C1 | H28 | 119.5° | 119.5° |
| C3 | C2 | C1 | H31 | 180.0° | 60.5° |
| C3 | C2 | C1 | H29 | 60.0° | 179.5° |
| C3 | C2 | C1 | H30 | 60.0° | 59.5° |
| C2 | C3 | H32 | H33 | 119.1° | 120.2° |
| C24 | C23 | C22 | H46 | 180.0° | 179.9° |
| C23 | C24 | C25 | H47 | 180.0° | 180.0° |
| C24 | C23 | C22 | N7 | 179.8° | 179.8° |
| C24 | C23 | C22 | C27 | 0.0° | 0.1° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H48 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C23 | C22 | N7 | C27 | 179.8° | 179.9° |
| C23 | C22 | N7 | C8 | 37.7° | 13.4° |
| C23 | C22 | C27 | C26 | 0.3° | 0.2° |
| C23 | C22 | C27 | C2 | 179.5° | 179.5° |
| C22 | C23 | C24 | H47 | 179.8° | 179.9° |
| C24 | C25 | C26 | H48 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C25 | C24 | C23 | H46 | 179.8° | 180.0° |
| C24 | C25 | C26 | H49 | 179.7° | 180.0° |
| C22 | N7 | C8 | O9 | 161.6° | 11.4° |
| N7 | C22 | C27 | C26 | 179.9° | 179.8° |
| N7 | C22 | C27 | C2 | 0.7° | 0.6° |
| C22 | N7 | C8 | C10 | 17.9° | 168.6° |
| N7 | C22 | C23 | H46 | 0.2° | 0.2° |
| C22 | C27 | C26 | C25 | 0.5° | 0.1° |
| C27 | C22 | N7 | C8 | 142.1° | 166.5° |
| C22 | C27 | C26 | C2 | 179.1° | 179.7° |
| C22 | C27 | C2 | C1 | 174.3° | 141.0° |
| C22 | C27 | C2 | H28 | 64.4° | 99.4° |
| C27 | C22 | C23 | H46 | 180.0° | 179.8° |
| C22 | C27 | C26 | H49 | 179.5° | 179.9° |
| C25 | C26 | C27 | H49 | 180.0° | 179.9° |
| C25 | C26 | C27 | C2 | 179.5° | 179.6° |
| C26 | C25 | C24 | H47 | 179.9° | 179.9° |
| N7 | C8 | O9 | C10 | 179.6° | 179.9° |
| N7 | C8 | C10 | N11 | 40.7° | 169.1° |
| N7 | C8 | C10 | H41 | 80.0° | 70.9° |
| N7 | C8 | C10 | H40 | 161.5° | 49.1° |
| O9 | C8 | C10 | N11 | 139.7° | 11.0° |
| O9 | C8 | C10 | H41 | 99.6° | 109.0° |
| O9 | C8 | C10 | H40 | 18.9° | 130.9° |
| C26 | C27 | C2 | C1 | 4.8° | 39.3° |
| C26 | C27 | C2 | H28 | 116.5° | 80.3° |
| C27 | C26 | C25 | H48 | 179.7° | 180.0° |
| C27 | C2 | C1 | H28 | 121.4° | 119.6° |
| C27 | C2 | C1 | H31 | 61.0° | 60.4° |
| C27 | C2 | C1 | H29 | 179.0° | 59.6° |
| C27 | C2 | C1 | H30 | 59.0° | 179.6° |
| C27 | C2 | C3 | H32 | 172.5° | 68.3° |
| C27 | C2 | C3 | H33 | 53.1° | 171.4° |
| C2 | C27 | C26 | H49 | 0.5° | 0.5° |
| C8 | C10 | N11 | H41 | 120.7° | 120.1° |
| C8 | C10 | N11 | H40 | 120.8° | 120.0° |
| C8 | C10 | N11 | C12 | 133.1° | 90.0° |
| C8 | C10 | N11 | C20 | 47.3° | 89.9° |
| C8 | C10 | H41 | H40 | 117.7° | 120.0° |
| C2 | C1 | H31 | H29 | 120.0° | 120.0° |
| C2 | C1 | H31 | H30 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C1 | C2 | C3 | H32 | 48.0° | 51.9° |
| C1 | C2 | C3 | H33 | 71.4° | 68.4° |
| C10 | N11 | C12 | O13 | 0.4° | 0.3° |
| C10 | N11 | C12 | C20 | 179.7° | 179.9° |
| C10 | N11 | C12 | C14 | 179.9° | 179.9° |
| C10 | N11 | C20 | O21 | 0.2° | 0.0° |
| C10 | N11 | C20 | C19 | 179.8° | 180.0° |
| N11 | C10 | H41 | H40 | 117.6° | 120.0° |
| O13 | C12 | N11 | C14 | 179.8° | 179.8° |
| O13 | C12 | N11 | C20 | 180.0° | 179.8° |
| O13 | C12 | C14 | C19 | 179.9° | 179.7° |
| O13 | C12 | C14 | C15 | 0.1° | 0.2° |
| C12 | N11 | C20 | O21 | 179.9° | 180.0° |
| C12 | N11 | C20 | C19 | 0.2° | 0.0° |
| N11 | C12 | C14 | C19 | 0.1° | 0.0° |
| N11 | C12 | C14 | C15 | 179.9° | 180.0° |
| C12 | N11 | C10 | H41 | 12.3° | 30.0° |
| C12 | N11 | C10 | H40 | 106.1° | 150.0° |
| C20 | N11 | C12 | C14 | 0.2° | 0.0° |
| N11 | C20 | O21 | C19 | 179.9° | 180.0° |
| N11 | C20 | C19 | C14 | 0.1° | 0.0° |
| N11 | C20 | C19 | C18 | 179.9° | 180.0° |
| C20 | N11 | C10 | H41 | 168.0° | 150.0° |
| C20 | N11 | C10 | H40 | 73.5° | 30.0° |
| C12 | C14 | C19 | C20 | 0.0° | 0.0° |
| C12 | C14 | C19 | C15 | 180.0° | 179.9° |
| C12 | C14 | C19 | C18 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 180.0° | 180.0° |
| C12 | C14 | C15 | H42 | 0.0° | 0.1° |
| O21 | C20 | C19 | C14 | 180.0° | 180.0° |
| O21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C19 | C14 | C18 | 180.0° | 180.0° |
| C20 | C19 | C14 | C15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H45 | 0.0° | 0.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C14 | C15 | H42 | 180.0° | 180.0° |
| C14 | C19 | C18 | H45 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.1° |
| C14 | C15 | C16 | H42 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H43 | 179.9° | 180.0° |
| C19 | C18 | C17 | H45 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H44 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H43 | 180.0° | 179.9° |
| C15 | C16 | C17 | H44 | 179.9° | 180.0° |
| C18 | C17 | C16 | H44 | 180.0° | 179.9° |
| C18 | C17 | C16 | H43 | 179.9° | 180.0° |
| C17 | C16 | C15 | H42 | 179.9° | 180.0° |
| C16 | C17 | C18 | H45 | 179.9° | 180.0° |
| H31 | C1 | H29 | H30 | 120.0° | 120.0° |
| H31 | C1 | C2 | H28 | 60.5° | 180.0° |
| H29 | C1 | C2 | H28 | 59.5° | 60.0° |
| H30 | C1 | C2 | H28 | 179.5° | 60.0° |
| H28 | C2 | C3 | H32 | 71.5° | 171.4° |
| H28 | C2 | C3 | H33 | 169.1° | 51.2° |
| H36 | C5 | H35 | H34 | 120.0° | 120.0° |
| H37 | C6 | H39 | H38 | 120.0° | 120.0° |
| H42 | C15 | C16 | H43 | 0.1° | 0.1° |
| H43 | C16 | C17 | H44 | 0.1° | 0.1° |
| H46 | C23 | C24 | H47 | 0.2° | 0.0° |
| H47 | C24 | C25 | H48 | 0.1° | 0.1° |
| H48 | C25 | C26 | H49 | 0.3° | 0.0° |
| H44 | C17 | C18 | H45 | 0.1° | 0.1° |
