A1CHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | C8 | sing | 1.48Å | 1.48Å | |
| C18 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N2 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C17 | sing | 1.53Å | 1.51Å | |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C6 | 118.7° | 119.9° |
| F1 | C1 | C2 | 118.4° | 119.9° |
| C6 | C1 | C2 | 122.9° | 120.2° |
| C1 | C6 | C5 | 118.2° | 120.1° |
| C1 | C6 | H5 | 120.9° | 119.9° |
| C1 | C2 | C3 | 118.2° | 120.1° |
| C1 | C2 | H2 | 120.9° | 119.9° |
| C6 | C5 | C4 | 121.5° | 119.9° |
| C6 | C5 | H4 | 119.2° | 120.1° |
| C5 | C6 | H5 | 120.9° | 119.9° |
| C2 | C3 | C4 | 121.4° | 119.9° |
| C3 | C2 | H2 | 120.9° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C5 | C4 | C3 | 117.8° | 119.7° |
| C5 | C4 | C7 | 122.7° | 120.2° |
| C4 | C5 | H4 | 119.2° | 120.0° |
| C3 | C4 | C7 | 119.5° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.1° |
| C4 | C7 | C8 | 136.7° | 126.2° |
| C4 | C7 | N1 | 117.1° | 126.2° |
| C19 | C20 | N3 | 124.2° | 120.9° |
| C20 | C19 | C18 | 119.2° | 119.1° |
| C20 | C19 | H20 | 120.4° | 120.5° |
| C19 | C20 | H21 | 117.9° | 119.6° |
| C20 | N3 | C21 | 116.0° | 122.1° |
| N3 | C20 | H21 | 117.9° | 119.5° |
| C19 | C18 | C8 | 122.9° | 120.9° |
| C19 | C18 | C22 | 116.8° | 118.1° |
| C18 | C19 | H20 | 120.4° | 120.5° |
| C8 | C7 | N1 | 106.3° | 107.5° |
| C7 | C8 | C18 | 136.9° | 126.6° |
| C7 | C8 | C9 | 106.0° | 106.8° |
| C7 | N1 | C10 | 110.2° | 109.0° |
| C7 | N1 | H1 | 124.9° | 125.5° |
| N3 | C21 | C22 | 123.8° | 120.9° |
| N3 | C21 | H22 | 118.1° | 119.5° |
| C8 | C18 | C22 | 120.2° | 120.9° |
| C18 | C8 | C9 | 117.0° | 126.6° |
| C18 | C22 | C21 | 120.0° | 119.0° |
| C18 | C22 | H23 | 120.0° | 120.5° |
| C8 | C9 | C10 | 108.2° | 107.6° |
| C8 | C9 | H24 | 125.9° | 126.1° |
| N1 | C10 | C9 | 109.3° | 109.0° |
| N1 | C10 | C11 | 120.7° | 125.5° |
| C10 | N1 | H1 | 124.9° | 125.5° |
| C22 | C21 | H22 | 118.1° | 119.6° |
| C21 | C22 | H23 | 120.0° | 120.5° |
| C9 | C10 | C11 | 129.5° | 125.5° |
| C10 | C9 | H24 | 125.9° | 126.2° |
| C10 | C11 | C15 | 111.6° | 109.5° |
| C10 | C11 | C12 | 116.7° | 109.5° |
| C10 | C11 | H6 | 107.1° | 109.5° |
| C15 | C11 | C12 | 108.1° | 109.1° |
| C11 | C15 | C14 | 112.7° | 109.3° |
| C15 | C11 | H6 | 106.2° | 109.5° |
| C11 | C15 | H12 | 108.6° | 109.5° |
| C11 | C15 | H13 | 108.7° | 109.5° |
| C11 | C12 | C13 | 109.1° | 109.3° |
| C11 | C12 | C17 | 114.1° | 109.5° |
| C12 | C11 | H6 | 106.6° | 109.6° |
| C11 | C12 | H7 | 107.7° | 109.4° |
| C15 | C14 | N2 | 112.3° | 109.5° |
| C15 | C14 | H10 | 108.8° | 109.4° |
| C15 | C14 | H11 | 108.8° | 109.5° |
| C14 | C15 | H12 | 108.7° | 109.5° |
| C14 | C15 | H13 | 108.7° | 109.5° |
| C14 | N2 | C13 | 110.3° | 111.2° |
| C14 | N2 | C16 | 109.9° | 111.0° |
| N2 | C14 | H10 | 108.7° | 109.4° |
| N2 | C14 | H11 | 108.7° | 109.5° |
| C13 | C12 | C17 | 110.5° | 109.5° |
| C12 | C13 | N2 | 111.8° | 109.5° |
| C13 | C12 | H7 | 107.4° | 109.5° |
| C12 | C13 | H8 | 108.9° | 109.5° |
| C12 | C13 | H9 | 108.8° | 109.5° |
| C17 | C12 | H7 | 107.8° | 109.6° |
| C12 | C17 | H17 | 109.5° | 109.5° |
| C12 | C17 | H18 | 109.5° | 109.5° |
| C12 | C17 | H19 | 109.5° | 109.5° |
| C13 | N2 | C16 | 111.0° | 111.0° |
| N2 | C13 | H8 | 108.9° | 109.4° |
| N2 | C13 | H9 | 108.9° | 109.5° |
| N2 | C16 | H14 | 109.5° | 109.5° |
| N2 | C16 | H15 | 109.5° | 109.4° |
| N2 | C16 | H16 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.5° | 109.4° |
| H18 | C17 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C6 | C2 | 179.9° | 179.5° |
| F1 | C1 | C6 | C5 | 180.0° | 180.0° |
| F1 | C1 | C2 | C3 | 179.6° | 180.0° |
| F1 | C1 | C2 | H2 | 0.5° | 0.2° |
| F1 | C1 | C6 | H5 | 0.0° | 0.3° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C1 | C6 | C5 | H4 | 179.9° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.3° |
| C1 | C2 | C3 | H3 | 179.2° | 179.7° |
| C2 | C1 | C6 | H5 | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | C7 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 179.2° | 180.0° |
| C5 | C4 | C3 | C7 | 179.7° | 180.0° |
| C5 | C4 | C7 | C8 | 4.7° | 45.0° |
| C5 | C4 | C7 | N1 | 174.2° | 135.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.9° |
| C3 | C4 | C7 | C8 | 174.9° | 135.0° |
| C3 | C4 | C7 | N1 | 6.1° | 45.0° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C7 | C8 | N1 | 179.0° | 180.0° |
| C4 | C7 | C8 | C18 | 3.3° | 0.0° |
| C4 | C7 | C8 | C9 | 179.8° | 179.8° |
| C4 | C7 | N1 | C10 | 177.7° | 180.0° |
| C4 | C7 | N1 | H1 | 2.3° | 0.2° |
| C7 | C4 | C3 | H3 | 0.8° | 0.0° |
| C7 | C4 | C5 | H4 | 0.4° | 0.0° |
| C19 | C20 | N3 | H21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H20 | 180.0° | 180.0° |
| C19 | C20 | N3 | C21 | 0.4° | 0.2° |
| C20 | C19 | C18 | C8 | 178.3° | 180.0° |
| C20 | C19 | C18 | C22 | 1.4° | 0.2° |
| N3 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | N3 | C21 | C22 | 0.3° | 0.2° |
| N3 | C20 | C19 | H20 | 179.9° | 180.0° |
| C20 | N3 | C21 | H22 | 179.7° | 179.7° |
| C19 | C18 | C8 | C7 | 7.7° | 49.8° |
| C19 | C18 | C8 | C22 | 176.8° | 179.8° |
| C19 | C18 | C8 | C9 | 168.9° | 130.5° |
| C19 | C18 | C22 | C21 | 2.1° | 0.2° |
| C18 | C19 | C20 | H21 | 179.9° | 180.0° |
| C19 | C18 | C22 | H23 | 177.8° | 179.7° |
| C7 | C8 | C18 | C9 | 176.6° | 179.7° |
| C7 | C8 | C18 | C22 | 175.5° | 130.0° |
| C8 | C7 | N1 | C10 | 1.5° | 0.0° |
| C7 | C8 | C9 | C10 | 2.8° | 0.4° |
| C8 | C7 | N1 | H1 | 178.5° | 179.8° |
| C7 | C8 | C9 | H24 | 177.2° | 179.7° |
| N1 | C7 | C8 | C18 | 177.6° | 180.0° |
| N1 | C7 | C8 | C9 | 0.8° | 0.2° |
| C7 | N1 | C10 | H1 | 180.0° | 179.8° |
| C7 | N1 | C10 | C9 | 3.4° | 0.2° |
| C7 | N1 | C10 | C11 | 175.5° | 179.8° |
| N3 | C21 | C22 | C18 | 1.7° | 0.0° |
| N3 | C21 | C22 | H22 | 180.0° | 179.9° |
| C21 | N3 | C20 | H21 | 179.6° | 179.8° |
| N3 | C21 | C22 | H23 | 178.3° | 179.9° |
| C8 | C18 | C22 | C21 | 179.1° | 180.0° |
| C18 | C8 | C9 | C10 | 179.6° | 179.8° |
| C8 | C18 | C19 | H20 | 1.7° | 0.0° |
| C8 | C18 | C22 | H23 | 0.9° | 0.1° |
| C18 | C8 | C9 | H24 | 0.4° | 0.0° |
| C22 | C18 | C8 | C9 | 7.9° | 49.7° |
| C18 | C22 | C21 | H23 | 180.0° | 179.9° |
| C22 | C18 | C19 | H20 | 178.6° | 179.8° |
| C18 | C22 | C21 | H22 | 178.4° | 179.9° |
| C8 | C9 | C10 | N1 | 3.9° | 0.4° |
| C8 | C9 | C10 | H24 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 175.0° | 179.6° |
| N1 | C10 | C9 | C11 | 171.2° | 180.0° |
| N1 | C10 | C11 | C15 | 45.9° | 145.5° |
| N1 | C10 | C11 | C12 | 170.8° | 94.8° |
| N1 | C10 | C11 | H6 | 70.0° | 25.4° |
| N1 | C10 | C9 | H24 | 176.2° | 179.8° |
| C9 | C10 | C11 | C15 | 143.8° | 34.5° |
| C9 | C10 | C11 | C12 | 18.9° | 85.2° |
| C9 | C10 | N1 | H1 | 176.6° | 179.9° |
| C9 | C10 | C11 | H6 | 100.3° | 154.6° |
| C10 | C11 | C15 | C12 | 129.6° | 119.9° |
| C10 | C11 | C15 | H6 | 116.4° | 120.1° |
| C10 | C11 | C12 | H6 | 119.5° | 120.2° |
| C10 | C11 | C15 | C14 | 176.8° | 177.6° |
| C10 | C11 | C12 | C13 | 177.3° | 177.6° |
| C10 | C11 | C12 | C17 | 58.7° | 57.6° |
| C11 | C10 | N1 | H1 | 4.5° | 0.0° |
| C10 | C11 | C12 | H7 | 61.0° | 62.5° |
| C10 | C11 | C15 | H12 | 56.3° | 62.4° |
| C10 | C11 | C15 | H13 | 62.7° | 57.6° |
| C11 | C10 | C9 | H24 | 5.0° | 0.2° |
| C15 | C11 | C12 | H6 | 113.8° | 119.9° |
| C11 | C15 | C14 | H12 | 120.5° | 120.0° |
| C11 | C15 | C14 | H13 | 120.5° | 120.0° |
| C11 | C15 | C14 | N2 | 53.6° | 59.2° |
| C15 | C11 | C12 | C13 | 56.0° | 57.7° |
| C15 | C11 | C12 | C17 | 68.0° | 62.3° |
| C15 | C11 | C12 | H7 | 172.3° | 177.6° |
| C11 | C15 | C14 | H10 | 66.8° | 60.8° |
| C11 | C15 | C14 | H11 | 174.0° | 179.2° |
| C11 | C15 | H12 | H13 | 118.5° | 120.1° |
| C12 | C11 | C15 | C14 | 53.7° | 57.6° |
| C11 | C12 | C13 | C17 | 126.2° | 119.9° |
| C11 | C12 | C13 | H7 | 116.5° | 119.9° |
| C11 | C12 | C17 | H7 | 119.6° | 120.0° |
| C11 | C12 | C13 | N2 | 61.6° | 59.2° |
| C11 | C12 | C13 | H8 | 178.1° | 179.2° |
| C11 | C12 | C13 | H9 | 58.8° | 60.8° |
| C12 | C11 | C15 | H12 | 174.1° | 177.6° |
| C12 | C11 | C15 | H13 | 66.8° | 62.3° |
| C11 | C12 | C17 | H17 | 180.0° | 65.4° |
| C11 | C12 | C17 | H18 | 60.0° | 174.5° |
| C11 | C12 | C17 | H19 | 60.0° | 54.5° |
| C15 | C14 | N2 | H10 | 120.4° | 120.0° |
| C15 | C14 | N2 | H11 | 120.4° | 120.0° |
| C15 | C14 | N2 | C13 | 55.5° | 61.7° |
| C15 | C14 | N2 | C16 | 178.2° | 174.2° |
| C14 | C15 | C11 | H6 | 60.4° | 62.3° |
| C15 | C14 | H10 | H11 | 118.7° | 120.0° |
| C14 | C15 | H12 | H13 | 118.5° | 120.1° |
| C14 | N2 | C13 | C12 | 60.0° | 61.8° |
| C14 | N2 | C13 | C16 | 122.0° | 124.1° |
| C14 | N2 | C13 | H8 | 179.7° | 178.2° |
| C14 | N2 | C13 | H9 | 60.4° | 58.3° |
| N2 | C14 | H10 | H11 | 118.7° | 120.0° |
| N2 | C14 | C15 | H12 | 174.1° | 179.2° |
| N2 | C14 | C15 | H13 | 66.9° | 60.8° |
| C14 | N2 | C16 | H14 | 180.0° | 64.2° |
| C14 | N2 | C16 | H15 | 60.0° | 55.8° |
| C14 | N2 | C16 | H16 | 60.0° | 175.8° |
| C13 | C12 | C17 | H7 | 117.1° | 120.2° |
| C12 | C13 | N2 | H8 | 120.4° | 120.0° |
| C12 | C13 | N2 | H9 | 120.3° | 120.0° |
| C12 | C13 | N2 | C16 | 178.0° | 174.1° |
| C13 | C12 | C11 | H6 | 57.8° | 62.3° |
| C12 | C13 | H8 | H9 | 118.9° | 120.0° |
| C13 | C12 | C17 | H17 | 56.7° | 174.8° |
| C13 | C12 | C17 | H18 | 63.3° | 54.7° |
| C13 | C12 | C17 | H19 | 176.7° | 65.3° |
| C17 | C12 | C13 | N2 | 64.6° | 60.7° |
| C17 | C12 | C11 | H6 | 178.2° | 177.8° |
| C17 | C12 | C13 | H8 | 55.7° | 59.2° |
| C17 | C12 | C13 | H9 | 175.0° | 179.2° |
| C12 | C17 | H17 | H18 | 120.0° | 120.0° |
| C12 | C17 | H17 | H19 | 120.0° | 120.0° |
| C12 | C17 | H18 | H19 | 120.0° | 120.0° |
| N2 | C13 | C12 | H7 | 178.0° | 179.1° |
| N2 | C13 | H8 | H9 | 118.9° | 119.9° |
| C13 | N2 | C14 | H10 | 64.9° | 58.2° |
| C13 | N2 | C14 | H11 | 175.9° | 178.2° |
| C13 | N2 | C16 | H14 | 57.8° | 60.0° |
| C13 | N2 | C16 | H15 | 62.3° | 180.0° |
| C13 | N2 | C16 | H16 | 177.7° | 60.0° |
| C16 | N2 | C13 | H8 | 57.7° | 54.2° |
| C16 | N2 | C13 | H9 | 61.7° | 65.8° |
| C16 | N2 | C14 | H10 | 57.8° | 65.8° |
| C16 | N2 | C14 | H11 | 61.4° | 54.2° |
| N2 | C16 | H14 | H15 | 120.0° | 119.9° |
| N2 | C16 | H14 | H16 | 120.0° | 120.0° |
| N2 | C16 | H15 | H16 | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H6 | C11 | C12 | H7 | 58.5° | 57.7° |
| H6 | C11 | C15 | H12 | 60.1° | 57.7° |
| H6 | C11 | C15 | H13 | 179.1° | 177.7° |
| H7 | C12 | C13 | H8 | 61.6° | 61.0° |
| H7 | C12 | C13 | H9 | 57.6° | 59.1° |
| H7 | C12 | C17 | H17 | 60.4° | 54.6° |
| H7 | C12 | C17 | H18 | 179.6° | 65.4° |
| H7 | C12 | C17 | H19 | 59.6° | 174.6° |
| H10 | C14 | C15 | H12 | 53.7° | 59.2° |
| H10 | C14 | C15 | H13 | 172.7° | 179.2° |
| H11 | C14 | C15 | H12 | 65.5° | 60.8° |
| H11 | C14 | C15 | H13 | 53.5° | 59.3° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C17 | H18 | H19 | 120.0° | 119.9° |
| H20 | C19 | C20 | H21 | 0.1° | 0.0° |
| H22 | C21 | C22 | H23 | 1.7° | 0.0° |
