A1H4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL19 | C18 | sing | 1.74Å | 1.73Å | |
| CL21 | C20 | sing | 1.74Å | 1.72Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| C12 | C8 | doub | 1.41Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C8 | N7 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N7 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| N1 | H24 | sing | 1.01Å | 1.00Å | |
| N1 | H22 | sing | 1.01Å | 1.00Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| N11 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL19 | C18 | C20 | 120.2° | 120.0° |
| CL19 | C18 | C17 | 119.2° | 119.9° |
| CL21 | C20 | C18 | 119.4° | 120.1° |
| CL21 | C20 | C14 | 120.6° | 120.1° |
| C20 | C18 | C17 | 120.7° | 120.1° |
| C18 | C20 | C14 | 120.0° | 119.8° |
| C18 | C17 | C16 | 119.9° | 120.3° |
| C18 | C17 | H37 | 120.0° | 119.9° |
| C20 | C14 | C9 | 123.3° | 120.1° |
| C20 | C14 | C15 | 118.6° | 119.7° |
| N11 | C10 | C9 | 107.8° | 109.8° |
| C10 | N11 | C12 | 109.0° | 110.1° |
| N11 | C10 | H33 | 126.1° | 125.1° |
| C10 | N11 | H25 | 125.5° | 125.0° |
| C10 | C9 | C14 | 124.8° | 126.6° |
| C10 | C9 | C8 | 107.6° | 106.7° |
| C9 | C10 | H33 | 126.1° | 125.1° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C17 | C16 | H36 | 120.1° | 120.0° |
| C16 | C17 | H37 | 120.0° | 119.8° |
| N11 | C12 | C8 | 108.1° | 107.6° |
| N11 | C12 | C13 | 131.4° | 133.5° |
| C12 | N11 | H25 | 125.5° | 125.0° |
| C9 | C14 | C15 | 118.1° | 120.2° |
| C14 | C9 | C8 | 127.6° | 126.6° |
| C14 | C15 | C16 | 120.9° | 119.9° |
| C14 | C15 | H35 | 119.5° | 120.0° |
| C9 | C8 | C12 | 107.5° | 105.8° |
| C9 | C8 | N7 | 129.7° | 133.7° |
| C8 | C12 | C13 | 120.5° | 118.9° |
| C12 | C8 | N7 | 122.8° | 120.5° |
| C12 | C13 | C5 | 118.1° | 118.3° |
| C12 | C13 | H34 | 120.9° | 120.9° |
| C16 | C15 | H35 | 119.5° | 120.0° |
| C15 | C16 | H36 | 120.0° | 119.9° |
| N1 | C2 | C3 | 111.7° | 109.4° |
| N1 | C2 | H26 | 108.9° | 109.4° |
| N1 | C2 | H27 | 108.9° | 109.5° |
| C2 | N1 | H24 | 109.5° | 111.0° |
| C2 | N1 | H22 | 109.5° | 111.0° |
| C8 | N7 | C6 | 116.3° | 121.4° |
| C13 | C5 | C6 | 118.3° | 119.7° |
| C13 | C5 | C4 | 120.7° | 120.1° |
| C5 | C13 | H34 | 120.9° | 120.9° |
| C2 | C3 | C4 | 113.5° | 109.4° |
| C3 | C2 | H26 | 108.9° | 109.5° |
| C3 | C2 | H27 | 108.9° | 109.5° |
| C2 | C3 | H28 | 108.4° | 109.4° |
| C2 | C3 | H29 | 108.5° | 109.5° |
| N7 | C6 | C5 | 124.0° | 121.3° |
| N7 | C6 | H32 | 118.0° | 119.4° |
| C6 | C5 | C4 | 121.0° | 120.2° |
| C5 | C6 | H32 | 118.0° | 119.4° |
| C5 | C4 | C3 | 113.1° | 109.4° |
| C5 | C4 | H31 | 108.6° | 109.5° |
| C5 | C4 | H30 | 108.5° | 109.5° |
| C4 | C3 | H28 | 108.5° | 109.5° |
| C4 | C3 | H29 | 108.4° | 109.5° |
| C3 | C4 | H31 | 108.5° | 109.4° |
| C3 | C4 | H30 | 108.6° | 109.5° |
| H26 | C2 | H27 | 109.4° | 109.5° |
| H28 | C3 | H29 | 109.5° | 109.6° |
| H24 | N1 | H22 | 109.5° | 111.1° |
| H31 | C4 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL19 | C18 | C20 | CL21 | 0.1° | 0.6° |
| CL19 | C18 | C20 | C17 | 179.9° | 179.4° |
| CL19 | C18 | C20 | C14 | 179.9° | 180.0° |
| CL19 | C18 | C17 | C16 | 180.0° | 179.7° |
| CL19 | C18 | C17 | H37 | 0.0° | 0.3° |
| CL21 | C20 | C18 | C14 | 180.0° | 179.4° |
| CL21 | C20 | C18 | C17 | 180.0° | 180.0° |
| CL21 | C20 | C14 | C9 | 0.0° | 0.4° |
| CL21 | C20 | C14 | C15 | 180.0° | 180.0° |
| C20 | C18 | C17 | C16 | 0.1° | 0.3° |
| C18 | C20 | C14 | C9 | 180.0° | 179.7° |
| C18 | C20 | C14 | C15 | 0.0° | 0.6° |
| C20 | C18 | C17 | H37 | 179.9° | 179.7° |
| C17 | C18 | C20 | C14 | 0.0° | 0.6° |
| C18 | C17 | C16 | H37 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C18 | C17 | C16 | H36 | 179.9° | 180.0° |
| C20 | C14 | C9 | C10 | 56.9° | 114.7° |
| C20 | C14 | C9 | C15 | 180.0° | 179.6° |
| C20 | C14 | C9 | C8 | 123.2° | 65.7° |
| C20 | C14 | C15 | C16 | 0.0° | 0.4° |
| C20 | C14 | C15 | H35 | 180.0° | 179.7° |
| N11 | C10 | C9 | H33 | 180.0° | 179.7° |
| C10 | N11 | C12 | H25 | 180.0° | 179.8° |
| N11 | C10 | C9 | C14 | 180.0° | 180.0° |
| N11 | C10 | C9 | C8 | 0.0° | 0.4° |
| C10 | N11 | C12 | C8 | 0.0° | 0.1° |
| C10 | N11 | C12 | C13 | 180.0° | 179.1° |
| C9 | C10 | N11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C14 | C8 | 179.9° | 179.5° |
| C10 | C9 | C14 | C15 | 123.1° | 64.9° |
| C10 | C9 | C8 | C12 | 0.0° | 0.5° |
| C10 | C9 | C8 | N7 | 180.0° | 179.9° |
| C9 | C10 | N11 | H25 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.1° |
| C17 | C16 | C15 | H36 | 180.0° | 180.0° |
| C17 | C16 | C15 | H35 | 179.9° | 180.0° |
| N11 | C12 | C8 | C9 | 0.0° | 0.4° |
| N11 | C12 | C8 | C13 | 179.9° | 179.2° |
| N11 | C12 | C8 | N7 | 179.9° | 180.0° |
| N11 | C12 | C13 | C5 | 180.0° | 179.5° |
| C12 | N11 | C10 | H33 | 180.0° | 179.9° |
| N11 | C12 | C13 | H34 | 0.0° | 0.6° |
| C14 | C9 | C8 | C12 | 180.0° | 179.9° |
| C9 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | C9 | C8 | N7 | 0.1° | 0.3° |
| C14 | C9 | C10 | H33 | 0.0° | 0.2° |
| C9 | C14 | C15 | H35 | 0.1° | 0.1° |
| C15 | C14 | C9 | C8 | 56.9° | 114.6° |
| C14 | C15 | C16 | H35 | 180.0° | 180.0° |
| C14 | C15 | C16 | H36 | 179.9° | 180.0° |
| C9 | C8 | C12 | N7 | 179.9° | 179.7° |
| C9 | C8 | C12 | C13 | 180.0° | 179.5° |
| C9 | C8 | N7 | C6 | 180.0° | 179.9° |
| C8 | C9 | C10 | H33 | 180.0° | 179.8° |
| C8 | C12 | C13 | C5 | 0.0° | 0.6° |
| C12 | C8 | N7 | C6 | 0.1° | 0.5° |
| C8 | C12 | C13 | H34 | 180.0° | 179.5° |
| C8 | C12 | N11 | H25 | 180.0° | 179.6° |
| C13 | C12 | C8 | N7 | 0.0° | 0.8° |
| C12 | C13 | C5 | H34 | 180.0° | 179.9° |
| C12 | C13 | C5 | C6 | 0.1° | 0.1° |
| C12 | C13 | C5 | C4 | 180.0° | 179.7° |
| C13 | C12 | N11 | H25 | 0.1° | 0.7° |
| C15 | C16 | C17 | H37 | 179.9° | 180.0° |
| N1 | C2 | C3 | H26 | 120.3° | 119.9° |
| N1 | C2 | C3 | H27 | 120.4° | 120.0° |
| N1 | C2 | C3 | C4 | 161.6° | 179.9° |
| N1 | C2 | H26 | H27 | 119.0° | 120.0° |
| N1 | C2 | C3 | H28 | 41.0° | 60.0° |
| N1 | C2 | C3 | H29 | 77.8° | 60.1° |
| C2 | N1 | H24 | H22 | 120.0° | 124.0° |
| C8 | N7 | C6 | C5 | 0.0° | 0.0° |
| C8 | N7 | C6 | H32 | 179.9° | 180.0° |
| C13 | C5 | C6 | N7 | 0.0° | 0.2° |
| C13 | C5 | C6 | C4 | 180.0° | 179.8° |
| C13 | C5 | C4 | C3 | 88.7° | 90.3° |
| C13 | C5 | C6 | H32 | 180.0° | 179.8° |
| C13 | C5 | C4 | H31 | 31.8° | 149.8° |
| C13 | C5 | C4 | H30 | 150.8° | 29.8° |
| C2 | C3 | C4 | C5 | 79.3° | 180.0° |
| C2 | C3 | C4 | H28 | 120.6° | 119.9° |
| C2 | C3 | C4 | H29 | 120.6° | 120.0° |
| C3 | C2 | H26 | H27 | 119.0° | 120.1° |
| C2 | C3 | H28 | H29 | 118.2° | 120.0° |
| C3 | C2 | N1 | H24 | 180.0° | 56.0° |
| C3 | C2 | N1 | H22 | 60.0° | 180.0° |
| C2 | C3 | C4 | H31 | 41.2° | 60.0° |
| C2 | C3 | C4 | H30 | 160.1° | 60.0° |
| N7 | C6 | C5 | H32 | 180.0° | 180.0° |
| N7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 91.3° | 89.9° |
| C6 | C5 | C13 | H34 | 179.9° | 180.0° |
| C6 | C5 | C4 | H31 | 148.2° | 30.0° |
| C6 | C5 | C4 | H30 | 29.3° | 150.0° |
| C5 | C4 | C3 | H31 | 120.5° | 119.9° |
| C5 | C4 | C3 | H30 | 120.5° | 120.1° |
| C5 | C4 | C3 | H28 | 41.2° | 60.1° |
| C5 | C4 | C3 | H29 | 160.1° | 60.0° |
| C4 | C5 | C6 | H32 | 0.1° | 0.0° |
| C4 | C5 | C13 | H34 | 0.0° | 0.2° |
| C5 | C4 | H31 | H30 | 118.4° | 120.0° |
| C4 | C3 | C2 | H26 | 78.1° | 60.0° |
| C4 | C3 | C2 | H27 | 41.2° | 60.1° |
| C4 | C3 | H28 | H29 | 118.1° | 120.1° |
| C3 | C4 | H31 | H30 | 118.4° | 120.0° |
| H26 | C2 | C3 | H28 | 161.3° | 59.9° |
| H26 | C2 | C3 | H29 | 42.5° | 180.0° |
| H26 | C2 | N1 | H24 | 59.7° | 64.0° |
| H26 | C2 | N1 | H22 | 60.3° | 60.1° |
| H27 | C2 | C3 | H28 | 79.4° | 180.0° |
| H27 | C2 | C3 | H29 | 161.8° | 59.9° |
| H27 | C2 | N1 | H24 | 59.6° | 176.0° |
| H27 | C2 | N1 | H22 | 179.6° | 60.0° |
| H28 | C3 | C4 | H31 | 161.8° | 180.0° |
| H28 | C3 | C4 | H30 | 79.3° | 59.9° |
| H29 | C3 | C4 | H31 | 79.4° | 59.9° |
| H29 | C3 | C4 | H30 | 39.5° | 180.0° |
| H33 | C10 | N11 | H25 | 0.0° | 0.3° |
| H35 | C15 | C16 | H36 | 0.1° | 0.0° |
| H36 | C16 | C17 | H37 | 0.1° | 0.0° |
