A1H4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL24 | C23 | sing | 1.74Å | 1.73Å | |
| CL26 | C25 | sing | 1.74Å | 1.72Å | |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| C17 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.33Å | 1.37Å | Aromatic |
| C18 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C2 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.43Å | |
| C4 | N9 | sing | 1.49Å | 1.48Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| N9 | C7 | sing | 1.49Å | 1.48Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C3 | H34 | sing | 1.09Å | 1.10Å | |
| C5 | H37 | sing | 1.09Å | 1.10Å | |
| C5 | H36 | sing | 1.09Å | 1.10Å | |
| C6 | H38 | sing | 1.09Å | 1.10Å | |
| C6 | H39 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C8 | H41 | sing | 1.09Å | 1.10Å | |
| C8 | H40 | sing | 1.09Å | 1.10Å | |
| C11 | H42 | sing | 1.08Å | 1.08Å | |
| C15 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H46 | sing | 1.08Å | 1.08Å | |
| C22 | H47 | sing | 1.08Å | 1.08Å | |
| N1 | H29 | sing | 1.01Å | 1.00Å | |
| N1 | H27 | sing | 1.01Å | 1.00Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| N16 | H33 | sing | 0.97Å | 1.00Å | |
| C18 | H44 | sing | 1.08Å | 1.08Å | |
| C20 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL24 | C23 | C25 | 120.0° | 120.0° |
| CL24 | C23 | C22 | 119.4° | 119.9° |
| CL26 | C25 | C23 | 119.4° | 120.1° |
| CL26 | C25 | C19 | 120.3° | 120.1° |
| C25 | C23 | C22 | 120.5° | 120.1° |
| C23 | C25 | C19 | 120.3° | 119.8° |
| C23 | C22 | C21 | 119.9° | 120.2° |
| C23 | C22 | H47 | 120.0° | 119.9° |
| C25 | C19 | C14 | 122.7° | 120.1° |
| C25 | C19 | C20 | 118.4° | 119.7° |
| N16 | C15 | C14 | 108.8° | 109.7° |
| C15 | N16 | C17 | 109.2° | 110.1° |
| N16 | C15 | H43 | 125.6° | 125.1° |
| C15 | N16 | H33 | 125.4° | 125.0° |
| C15 | C14 | C19 | 122.7° | 126.6° |
| C15 | C14 | C13 | 106.8° | 106.8° |
| C14 | C15 | H43 | 125.6° | 125.1° |
| C22 | C21 | C20 | 119.9° | 120.2° |
| C22 | C21 | H46 | 120.0° | 119.9° |
| C21 | C22 | H47 | 120.1° | 119.9° |
| C14 | C19 | C20 | 118.9° | 120.2° |
| C19 | C14 | C13 | 130.5° | 126.6° |
| C19 | C20 | C21 | 120.9° | 119.9° |
| C19 | C20 | H45 | 119.5° | 120.0° |
| N16 | C17 | C13 | 107.9° | 107.6° |
| N16 | C17 | C18 | 131.3° | 133.5° |
| C17 | N16 | H33 | 125.4° | 125.0° |
| C14 | C13 | C17 | 107.3° | 105.8° |
| C14 | C13 | N12 | 130.0° | 133.6° |
| C20 | C21 | H46 | 120.1° | 119.9° |
| C21 | C20 | H45 | 119.5° | 120.1° |
| N1 | C2 | C3 | 110.4° | 109.4° |
| N1 | C2 | C8 | 110.0° | 109.4° |
| N1 | C2 | H30 | 108.6° | 109.4° |
| C2 | N1 | H29 | 109.5° | 111.0° |
| C2 | N1 | H27 | 109.5° | 111.0° |
| C13 | C17 | C18 | 120.8° | 119.0° |
| C17 | C13 | N12 | 122.7° | 120.6° |
| C17 | C18 | C10 | 117.9° | 118.2° |
| C17 | C18 | H44 | 121.1° | 120.8° |
| C13 | N12 | C11 | 115.7° | 121.5° |
| C18 | C10 | C11 | 118.3° | 119.5° |
| C18 | C10 | N9 | 122.2° | 120.2° |
| C10 | C18 | H44 | 121.0° | 120.9° |
| N12 | C11 | C10 | 124.6° | 121.2° |
| N12 | C11 | H42 | 117.7° | 119.4° |
| C2 | C3 | C4 | 109.7° | 108.9° |
| C3 | C2 | C8 | 111.3° | 109.7° |
| C3 | C2 | H30 | 108.1° | 109.5° |
| C2 | C3 | H35 | 109.4° | 109.6° |
| C2 | C3 | H34 | 109.4° | 109.6° |
| C3 | C4 | N9 | 109.7° | 107.2° |
| C3 | C4 | C5 | 111.8° | 107.8° |
| C4 | C3 | H35 | 109.4° | 109.6° |
| C4 | C3 | H34 | 109.4° | 109.6° |
| C3 | C4 | H31 | 110.6° | 112.1° |
| C2 | C8 | C7 | 110.3° | 108.9° |
| C8 | C2 | H30 | 108.3° | 109.5° |
| C2 | C8 | H41 | 109.3° | 109.6° |
| C2 | C8 | H40 | 109.3° | 109.5° |
| C8 | C7 | N9 | 108.8° | 107.2° |
| C8 | C7 | C6 | 112.8° | 107.8° |
| C8 | C7 | H32 | 110.6° | 112.6° |
| C7 | C8 | H41 | 109.2° | 109.6° |
| C7 | C8 | H40 | 109.3° | 109.6° |
| C11 | C10 | N9 | 119.5° | 120.3° |
| C10 | C11 | H42 | 117.7° | 119.4° |
| C10 | N9 | C4 | 123.6° | 111.0° |
| C10 | N9 | C7 | 121.4° | 111.0° |
| N9 | C4 | C5 | 102.7° | 104.3° |
| C4 | N9 | C7 | 101.7° | 103.4° |
| N9 | C4 | H31 | 111.4° | 112.2° |
| C4 | C5 | C6 | 104.5° | 104.8° |
| C4 | C5 | H37 | 110.7° | 110.4° |
| C4 | C5 | H36 | 110.7° | 110.4° |
| C5 | C4 | H31 | 110.3° | 112.8° |
| N9 | C7 | C6 | 102.8° | 104.3° |
| N9 | C7 | H32 | 111.3° | 112.3° |
| C7 | C6 | C5 | 104.3° | 104.8° |
| C7 | C6 | H38 | 110.7° | 110.4° |
| C7 | C6 | H39 | 110.7° | 110.5° |
| C6 | C7 | H32 | 110.4° | 112.2° |
| C6 | C5 | H37 | 110.7° | 110.4° |
| C6 | C5 | H36 | 110.7° | 110.3° |
| C5 | C6 | H38 | 110.7° | 110.4° |
| C5 | C6 | H39 | 110.8° | 110.4° |
| H35 | C3 | H34 | 109.5° | 109.6° |
| H37 | C5 | H36 | 109.5° | 110.4° |
| H38 | C6 | H39 | 109.5° | 110.3° |
| H41 | C8 | H40 | 109.4° | 109.7° |
| H29 | N1 | H27 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL24 | C23 | C25 | CL26 | 1.8° | 0.0° |
| CL24 | C23 | C25 | C22 | 177.1° | 180.0° |
| CL24 | C23 | C25 | C19 | 177.9° | 180.0° |
| CL24 | C23 | C22 | C21 | 179.1° | 179.7° |
| CL24 | C23 | C22 | H47 | 0.9° | 0.1° |
| CL26 | C25 | C23 | C19 | 179.7° | 180.0° |
| CL26 | C25 | C23 | C22 | 178.8° | 180.0° |
| CL26 | C25 | C19 | C14 | 2.0° | 0.0° |
| CL26 | C25 | C19 | C20 | 179.6° | 179.7° |
| C25 | C23 | C22 | C21 | 2.0° | 0.2° |
| C23 | C25 | C19 | C14 | 178.3° | 179.9° |
| C23 | C25 | C19 | C20 | 0.7° | 0.3° |
| C25 | C23 | C22 | H47 | 178.0° | 180.0° |
| C22 | C23 | C25 | C19 | 0.8° | 0.0° |
| C23 | C22 | C21 | H47 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 1.7° | 0.2° |
| C23 | C22 | C21 | H46 | 178.3° | 179.7° |
| C25 | C19 | C14 | C15 | 60.1° | 114.8° |
| C25 | C19 | C14 | C20 | 177.6° | 179.7° |
| C25 | C19 | C14 | C13 | 120.6° | 65.3° |
| C25 | C19 | C20 | C21 | 1.1° | 0.3° |
| C25 | C19 | C20 | H45 | 179.0° | 179.7° |
| N16 | C15 | C14 | H43 | 180.0° | 179.5° |
| N16 | C15 | C14 | C19 | 178.1° | 179.9° |
| C15 | N16 | C17 | H33 | 180.0° | 179.5° |
| N16 | C15 | C14 | C13 | 1.4° | 0.0° |
| C15 | N16 | C17 | C13 | 0.3° | 0.8° |
| C15 | N16 | C17 | C18 | 179.2° | 179.4° |
| C15 | C14 | C19 | C13 | 179.3° | 179.9° |
| C15 | C14 | C19 | C20 | 117.5° | 64.9° |
| C14 | C15 | N16 | C17 | 1.1° | 0.5° |
| C15 | C14 | C13 | C17 | 1.2° | 0.5° |
| C15 | C14 | C13 | N12 | 179.1° | 180.0° |
| C14 | C15 | N16 | H33 | 179.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H46 | 180.0° | 179.9° |
| C22 | C21 | C20 | H45 | 179.9° | 180.0° |
| C14 | C19 | C20 | C21 | 178.7° | 180.0° |
| C19 | C14 | C13 | C17 | 178.2° | 179.5° |
| C19 | C14 | C13 | N12 | 1.5° | 0.1° |
| C19 | C14 | C15 | H43 | 1.9° | 0.5° |
| C14 | C19 | C20 | H45 | 1.3° | 0.0° |
| C20 | C19 | C14 | C13 | 61.8° | 115.0° |
| C19 | C20 | C21 | H45 | 180.0° | 180.0° |
| C19 | C20 | C21 | H46 | 179.9° | 180.0° |
| N16 | C17 | C13 | C14 | 0.6° | 0.7° |
| N16 | C17 | C13 | C18 | 179.5° | 178.9° |
| N16 | C17 | C13 | N12 | 179.7° | 179.6° |
| N16 | C17 | C18 | C10 | 179.0° | 179.0° |
| C17 | N16 | C15 | H43 | 179.0° | 180.0° |
| N16 | C17 | C18 | H44 | 1.0° | 1.4° |
| C14 | C13 | C17 | N12 | 179.7° | 179.6° |
| C14 | C13 | C17 | C18 | 179.9° | 179.6° |
| C14 | C13 | N12 | C11 | 179.5° | 180.0° |
| C13 | C14 | C15 | H43 | 178.6° | 179.5° |
| C20 | C21 | C22 | H47 | 178.3° | 180.0° |
| N1 | C2 | C3 | C8 | 122.5° | 120.0° |
| N1 | C2 | C3 | H30 | 118.7° | 119.9° |
| N1 | C2 | C3 | C4 | 169.6° | 174.1° |
| N1 | C2 | C8 | H30 | 118.6° | 119.9° |
| N1 | C2 | C8 | C7 | 170.5° | 174.1° |
| N1 | C2 | C3 | H35 | 70.4° | 66.1° |
| N1 | C2 | C3 | H34 | 49.6° | 54.2° |
| N1 | C2 | C8 | H41 | 50.4° | 54.2° |
| N1 | C2 | C8 | H40 | 69.3° | 66.1° |
| C2 | N1 | H29 | H27 | 120.0° | 124.0° |
| C13 | C17 | C18 | C10 | 0.4° | 0.5° |
| C17 | C13 | N12 | C11 | 0.2° | 0.5° |
| C13 | C17 | N16 | H33 | 179.7° | 179.7° |
| C13 | C17 | C18 | H44 | 179.6° | 180.0° |
| C18 | C17 | C13 | N12 | 0.2° | 0.8° |
| C17 | C18 | C10 | H44 | 180.0° | 179.6° |
| C17 | C18 | C10 | C11 | 1.2° | 0.1° |
| C17 | C18 | C10 | N9 | 179.7° | 179.7° |
| C18 | C17 | N16 | H33 | 0.8° | 1.1° |
| C13 | N12 | C11 | C10 | 1.1° | 0.1° |
| C13 | N12 | C11 | H42 | 178.9° | 180.0° |
| C18 | C10 | C11 | N12 | 1.6° | 0.4° |
| C18 | C10 | C11 | N9 | 178.5° | 179.6° |
| C18 | C10 | N9 | C4 | 4.8° | 147.4° |
| C18 | C10 | N9 | C7 | 138.4° | 32.9° |
| C18 | C10 | C11 | H42 | 178.4° | 179.7° |
| N12 | C11 | C10 | H42 | 180.0° | 180.0° |
| N12 | C11 | C10 | N9 | 179.9° | 180.0° |
| C2 | C3 | C4 | H35 | 120.0° | 119.8° |
| C2 | C3 | C4 | H34 | 120.0° | 119.8° |
| C3 | C2 | C8 | H30 | 118.8° | 120.1° |
| C3 | C2 | C8 | C7 | 47.9° | 54.0° |
| C2 | C3 | C4 | N9 | 61.4° | 64.1° |
| C2 | C3 | C4 | C5 | 51.9° | 47.6° |
| C2 | C3 | H35 | H34 | 119.9° | 120.3° |
| C3 | C2 | C8 | H41 | 72.3° | 65.8° |
| C3 | C2 | C8 | H40 | 168.0° | 173.9° |
| C3 | C2 | N1 | H29 | 180.0° | 59.8° |
| C3 | C2 | N1 | H27 | 60.0° | 176.3° |
| C2 | C3 | C4 | H31 | 175.3° | 172.3° |
| C4 | C3 | C2 | C8 | 47.1° | 54.0° |
| C3 | C4 | N9 | C10 | 68.2° | 46.5° |
| C3 | C4 | N9 | C5 | 119.0° | 114.1° |
| C3 | C4 | N9 | H31 | 122.8° | 123.5° |
| C3 | C4 | C5 | H31 | 123.6° | 124.3° |
| C3 | C4 | N9 | C7 | 72.6° | 72.6° |
| C3 | C4 | C5 | C6 | 90.1° | 88.6° |
| C4 | C3 | C2 | H30 | 71.7° | 66.1° |
| C4 | C3 | H35 | H34 | 119.9° | 120.3° |
| C3 | C4 | C5 | H37 | 29.1° | 152.6° |
| C3 | C4 | C5 | H36 | 150.7° | 30.3° |
| C2 | C8 | C7 | H41 | 120.1° | 119.8° |
| C2 | C8 | C7 | H40 | 120.2° | 119.8° |
| C2 | C8 | C7 | N9 | 62.2° | 64.1° |
| C2 | C8 | C7 | C6 | 51.1° | 47.6° |
| C8 | C2 | C3 | H35 | 167.1° | 173.9° |
| C8 | C2 | C3 | H34 | 72.9° | 65.8° |
| C2 | C8 | C7 | H32 | 175.3° | 171.9° |
| C2 | C8 | H41 | H40 | 119.6° | 120.2° |
| C8 | C2 | N1 | H29 | 56.8° | 180.0° |
| C8 | C2 | N1 | H27 | 63.2° | 56.1° |
| C8 | C7 | N9 | C10 | 69.5° | 46.5° |
| C8 | C7 | N9 | C4 | 72.4° | 72.6° |
| C8 | C7 | N9 | C6 | 119.8° | 114.2° |
| C8 | C7 | N9 | H32 | 122.1° | 124.2° |
| C8 | C7 | C6 | H32 | 124.3° | 124.5° |
| C8 | C7 | C6 | C5 | 87.5° | 88.6° |
| C7 | C8 | C2 | H30 | 70.9° | 66.1° |
| C8 | C7 | C6 | H38 | 153.4° | 30.3° |
| C8 | C7 | C6 | H39 | 31.7° | 152.5° |
| C7 | C8 | H41 | H40 | 119.6° | 120.4° |
| C11 | C10 | N9 | C4 | 176.7° | 33.0° |
| C11 | C10 | N9 | C7 | 43.1° | 147.4° |
| C11 | C10 | C18 | H44 | 178.8° | 179.5° |
| C10 | N9 | C4 | C7 | 140.8° | 119.1° |
| C10 | N9 | C4 | C5 | 172.7° | 160.7° |
| C10 | N9 | C7 | C6 | 170.7° | 160.7° |
| C10 | N9 | C7 | H32 | 52.5° | 77.6° |
| N9 | C10 | C11 | H42 | 0.2° | 0.1° |
| C10 | N9 | C4 | H31 | 54.6° | 77.0° |
| N9 | C10 | C18 | H44 | 0.3° | 0.1° |
| N9 | C4 | C5 | H31 | 118.9° | 122.0° |
| C4 | N9 | C7 | C6 | 47.4° | 41.6° |
| N9 | C4 | C5 | C6 | 27.4° | 25.2° |
| N9 | C4 | C3 | H35 | 178.6° | 176.1° |
| N9 | C4 | C3 | H34 | 58.7° | 55.7° |
| N9 | C4 | C5 | H37 | 146.6° | 93.7° |
| N9 | C4 | C5 | H36 | 91.8° | 144.0° |
| C4 | N9 | C7 | H32 | 165.5° | 163.3° |
| C5 | C4 | N9 | C7 | 46.4° | 41.6° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C6 | H37 | 119.2° | 118.8° |
| C4 | C5 | C6 | H36 | 119.2° | 118.9° |
| C5 | C4 | C3 | H35 | 68.1° | 72.2° |
| C5 | C4 | C3 | H34 | 171.9° | 167.5° |
| C4 | C5 | H37 | H36 | 122.3° | 122.4° |
| C4 | C5 | C6 | H38 | 117.9° | 118.9° |
| C4 | C5 | C6 | H39 | 120.5° | 119.0° |
| N9 | C7 | C6 | H32 | 118.8° | 121.7° |
| N9 | C7 | C6 | C5 | 29.5° | 25.2° |
| N9 | C7 | C6 | H38 | 89.7° | 144.0° |
| N9 | C7 | C6 | H39 | 148.7° | 93.7° |
| N9 | C7 | C8 | H41 | 57.9° | 55.7° |
| N9 | C7 | C8 | H40 | 177.6° | 176.1° |
| C7 | N9 | C4 | H31 | 164.6° | 163.9° |
| C7 | C6 | C5 | H38 | 119.2° | 118.9° |
| C7 | C6 | C5 | H39 | 119.2° | 119.0° |
| C7 | C6 | C5 | H37 | 117.9° | 118.8° |
| C7 | C6 | C5 | H36 | 120.5° | 118.9° |
| C7 | C6 | H38 | H39 | 122.4° | 122.4° |
| C6 | C7 | C8 | H41 | 171.2° | 167.5° |
| C6 | C7 | C8 | H40 | 69.1° | 72.1° |
| C6 | C5 | H37 | H36 | 122.3° | 122.2° |
| C5 | C6 | H38 | H39 | 122.4° | 122.2° |
| C5 | C6 | C7 | H32 | 148.3° | 146.9° |
| C6 | C5 | C4 | H31 | 146.3° | 147.2° |
| H30 | C2 | C3 | H35 | 48.3° | 53.8° |
| H30 | C2 | C3 | H34 | 168.3° | 174.1° |
| H30 | C2 | C8 | H41 | 169.0° | 174.1° |
| H30 | C2 | C8 | H40 | 49.3° | 53.7° |
| H30 | C2 | N1 | H29 | 61.6° | 60.1° |
| H30 | C2 | N1 | H27 | 178.4° | 63.8° |
| H35 | C3 | C4 | H31 | 55.3° | 52.5° |
| H34 | C3 | C4 | H31 | 64.6° | 67.9° |
| H37 | C5 | C6 | H38 | 122.9° | 122.3° |
| H37 | C5 | C6 | H39 | 1.2° | 0.1° |
| H37 | C5 | C4 | H31 | 94.5° | 28.3° |
| H36 | C5 | C6 | H38 | 1.3° | 0.0° |
| H36 | C5 | C6 | H39 | 120.3° | 122.1° |
| H36 | C5 | C4 | H31 | 27.1° | 94.0° |
| H38 | C6 | C7 | H32 | 29.1° | 94.3° |
| H39 | C6 | C7 | H32 | 92.6° | 28.0° |
| H32 | C7 | C8 | H41 | 64.6° | 68.3° |
| H32 | C7 | C8 | H40 | 55.1° | 52.1° |
| H43 | C15 | N16 | H33 | 1.0° | 0.5° |
| H46 | C21 | C22 | H47 | 1.7° | 0.1° |
| H46 | C21 | C20 | H45 | 0.1° | 0.0° |
