A1H60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N5 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | N12 | sing | 1.29Å | 1.35Å | Aromatic |
| N12 | N13 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C15 | S19 | sing | 1.77Å | 1.75Å | Aromatic |
| S19 | C20 | sing | 1.77Å | 1.74Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.37Å | Aromatic |
| N22 | C23 | doub | 1.30Å | 1.31Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.37Å | Aromatic |
| N13 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| N24 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.53Å | 1.50Å | |
| N24 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 100.3° | 109.5° |
| O1 | C2 | C14 | 108.6° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 110.6° | 109.4° |
| C2 | C3 | C4 | 129.2° | 126.8° |
| C3 | C2 | C14 | 118.5° | 109.5° |
| C2 | C3 | N13 | 122.6° | 126.8° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C3 | C4 | N5 | 105.1° | 106.1° |
| C4 | C3 | N13 | 108.2° | 106.5° |
| C3 | C4 | H4 | 127.4° | 126.9° |
| C4 | N5 | C6 | 129.2° | 125.9° |
| C4 | N5 | N12 | 110.5° | 108.1° |
| N5 | C4 | H4 | 127.4° | 127.0° |
| N5 | C6 | C7 | 119.9° | 120.0° |
| C6 | N5 | N12 | 120.3° | 125.9° |
| N5 | C6 | C11 | 120.0° | 120.1° |
| C6 | C7 | C8 | 119.6° | 119.9° |
| C7 | C6 | C11 | 120.1° | 119.9° |
| C6 | C7 | H7 | 120.2° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C8 | C7 | H7 | 120.2° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.2° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C10 | C11 | C6 | 119.6° | 119.9° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| N5 | N12 | N13 | 107.1° | 110.2° |
| N12 | N13 | C3 | 109.1° | 109.1° |
| C2 | C14 | C15 | 127.0° | 120.6° |
| C2 | C14 | N24 | 119.7° | 120.6° |
| C14 | C2 | H2 | 109.2° | 109.5° |
| C14 | C15 | C16 | 126.5° | 127.1° |
| C14 | C15 | S19 | 112.0° | 105.8° |
| C15 | C14 | N24 | 113.3° | 118.8° |
| C15 | C16 | C17 | 122.4° | 117.5° |
| C16 | C15 | S19 | 121.5° | 127.1° |
| C15 | C16 | C18 | 121.9° | 117.5° |
| C15 | C16 | H16 | 114.4° | 115.6° |
| C16 | C17 | C18 | 60.1° | 60.0° |
| C17 | C16 | C18 | 59.9° | 60.0° |
| C16 | C17 | H17B | 120.0° | 117.5° |
| C16 | C17 | H17A | 120.0° | 117.5° |
| C17 | C16 | H16 | 113.7° | 117.4° |
| C17 | C18 | C16 | 60.0° | 60.0° |
| C18 | C17 | H17B | 120.0° | 117.5° |
| C18 | C17 | H17A | 120.0° | 117.5° |
| C17 | C18 | H18B | 120.0° | 117.5° |
| C17 | C18 | H18A | 120.0° | 117.5° |
| C15 | S19 | C20 | 91.0° | 94.4° |
| S19 | C20 | C21 | 146.0° | 145.9° |
| S19 | C20 | N24 | 109.8° | 105.9° |
| C20 | C21 | N22 | 112.9° | 107.7° |
| C21 | C20 | N24 | 104.1° | 108.2° |
| C20 | C21 | H21 | 123.5° | 126.1° |
| C21 | N22 | C23 | 104.3° | 109.5° |
| N22 | C21 | H21 | 123.6° | 126.1° |
| N22 | C23 | N24 | 111.7° | 109.2° |
| N22 | C23 | H23 | 124.2° | 125.4° |
| C23 | N24 | C14 | 139.1° | 139.4° |
| C23 | N24 | C20 | 106.9° | 105.5° |
| N24 | C23 | H23 | 124.1° | 125.4° |
| C14 | N24 | C20 | 113.9° | 115.2° |
| C6 | C11 | H11 | 120.2° | 120.0° |
| C18 | C16 | H16 | 113.7° | 117.5° |
| C16 | C18 | H18B | 120.0° | 117.5° |
| C16 | C18 | H18A | 120.0° | 117.5° |
| H17B | C17 | H17A | 109.4° | 115.5° |
| H18B | C18 | H18A | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C14 | 117.9° | 120.0° |
| O1 | C2 | C3 | H2 | 116.2° | 120.0° |
| O1 | C2 | C3 | C4 | 59.6° | 114.9° |
| O1 | C2 | C14 | H2 | 120.6° | 120.0° |
| O1 | C2 | C14 | C15 | 129.8° | 125.0° |
| O1 | C2 | C3 | N13 | 120.0° | 65.0° |
| O1 | C2 | C14 | N24 | 50.2° | 55.0° |
| C2 | C3 | C4 | N13 | 179.6° | 179.9° |
| C2 | C3 | C4 | N5 | 180.0° | 180.0° |
| C2 | C3 | N13 | N12 | 179.9° | 179.8° |
| C3 | C2 | C14 | H2 | 125.9° | 120.0° |
| C3 | C2 | C14 | C15 | 116.8° | 115.0° |
| C3 | C2 | C14 | N24 | 63.3° | 65.0° |
| C2 | C3 | C4 | H4 | 0.0° | 0.4° |
| C3 | C2 | O1 | H1 | 180.0° | 60.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.6° |
| C3 | C4 | N5 | C6 | 179.8° | 179.8° |
| C3 | C4 | N5 | N12 | 0.4° | 0.3° |
| C4 | C3 | N13 | N12 | 0.2° | 0.2° |
| C4 | C3 | C2 | C14 | 177.5° | 125.1° |
| C4 | C3 | C2 | H2 | 56.7° | 5.0° |
| C4 | N5 | C6 | N12 | 179.4° | 179.9° |
| C4 | N5 | C6 | C7 | 9.7° | 179.9° |
| C4 | N5 | N12 | N13 | 0.2° | 0.4° |
| N5 | C4 | C3 | N13 | 0.4° | 0.1° |
| C4 | N5 | C6 | C11 | 170.7° | 0.3° |
| N5 | C6 | C7 | C11 | 179.6° | 179.7° |
| N5 | C6 | C7 | C8 | 179.8° | 180.0° |
| N5 | C6 | C11 | C10 | 179.6° | 179.8° |
| C6 | N5 | N12 | N13 | 179.8° | 179.6° |
| C6 | N5 | C4 | H4 | 0.2° | 0.2° |
| N5 | C6 | C7 | H7 | 0.2° | 0.0° |
| N5 | C6 | C11 | H11 | 0.4° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C11 | C10 | 0.0° | 0.6° |
| C7 | C6 | N5 | N12 | 169.7° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.3° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.2° | 0.5° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.5° |
| C11 | C10 | C9 | H9 | 179.9° | 179.7° |
| N5 | N12 | N13 | C3 | 0.0° | 0.4° |
| N12 | N5 | C6 | C11 | 9.9° | 179.6° |
| N12 | N5 | C4 | H4 | 179.6° | 179.9° |
| C2 | C14 | C15 | N24 | 180.0° | 180.0° |
| C2 | C14 | C15 | C16 | 0.0° | 0.0° |
| C2 | C14 | C15 | S19 | 180.0° | 179.8° |
| C2 | C14 | N24 | C23 | 0.1° | 0.0° |
| C14 | C2 | C3 | N13 | 2.0° | 55.0° |
| C2 | C14 | N24 | C20 | 180.0° | 179.9° |
| C14 | C2 | O1 | H1 | 55.0° | 60.0° |
| C14 | C15 | C16 | S19 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 170.4° | 119.7° |
| C14 | C15 | S19 | C20 | 0.0° | 0.2° |
| C15 | C14 | N24 | C23 | 179.9° | 180.0° |
| C14 | C15 | C16 | C18 | 117.3° | 171.7° |
| C15 | C14 | N24 | C20 | 0.0° | 0.1° |
| C15 | C14 | C2 | H2 | 9.1° | 5.0° |
| C14 | C15 | C16 | H16 | 26.1° | 25.9° |
| C15 | C16 | C17 | C18 | 110.8° | 107.5° |
| C15 | C16 | C17 | H16 | 144.6° | 145.0° |
| C16 | C15 | S19 | C20 | 180.0° | 180.0° |
| C16 | C15 | C14 | N24 | 179.9° | 180.0° |
| C15 | C16 | C18 | H16 | 143.6° | 145.1° |
| C15 | C16 | C17 | H17B | 139.7° | 145.0° |
| C15 | C16 | C17 | H17A | 1.3° | 0.0° |
| C15 | C16 | C18 | H18B | 138.8° | 145.0° |
| C15 | C16 | C18 | H18A | 2.2° | 0.0° |
| C16 | C17 | C18 | H17B | 109.5° | 107.5° |
| C16 | C17 | C18 | H17A | 109.5° | 107.5° |
| C17 | C16 | C15 | S19 | 9.6° | 60.0° |
| C17 | C16 | C18 | H16 | 104.7° | 107.4° |
| C16 | C17 | H17B | H17A | 144.7° | 145.6° |
| C17 | C16 | C18 | H18B | 109.5° | 107.5° |
| C17 | C16 | C18 | H18A | 109.5° | 107.5° |
| C18 | C17 | H17B | H17A | 144.7° | 145.7° |
| C17 | C18 | H18B | H18A | 144.8° | 145.7° |
| C15 | S19 | C20 | C21 | 180.0° | 180.0° |
| S19 | C15 | C14 | N24 | 0.0° | 0.2° |
| S19 | C15 | C16 | C18 | 62.7° | 8.6° |
| C15 | S19 | C20 | N24 | 0.0° | 0.2° |
| S19 | C15 | C16 | H16 | 154.0° | 154.4° |
| S19 | C20 | C21 | N24 | 180.0° | 179.9° |
| S19 | C20 | C21 | N22 | 180.0° | 179.9° |
| S19 | C20 | N24 | C23 | 180.0° | 179.9° |
| S19 | C20 | N24 | C14 | 0.0° | 0.1° |
| S19 | C20 | C21 | H21 | 0.0° | 0.1° |
| C20 | C21 | N22 | H21 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.0° | 0.4° |
| C21 | C20 | N24 | C23 | 0.1° | 0.0° |
| C21 | C20 | N24 | C14 | 180.0° | 180.0° |
| C21 | N22 | C23 | N24 | 0.0° | 0.4° |
| N22 | C21 | C20 | N24 | 0.0° | 0.2° |
| C21 | N22 | C23 | H23 | 180.0° | 180.0° |
| N22 | C23 | N24 | H23 | 180.0° | 179.5° |
| N22 | C23 | N24 | C14 | 180.0° | 179.8° |
| N22 | C23 | N24 | C20 | 0.1° | 0.3° |
| C23 | N22 | C21 | H21 | 180.0° | 179.6° |
| C23 | N24 | C14 | C20 | 179.9° | 179.9° |
| N13 | C3 | C4 | H4 | 179.6° | 179.7° |
| N13 | C3 | C2 | H2 | 123.8° | 175.0° |
| N24 | C14 | C2 | H2 | 170.8° | 175.0° |
| C14 | N24 | C23 | H23 | 0.0° | 0.2° |
| C11 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 180.0° |
| C16 | C18 | H18B | H18A | 144.7° | 145.7° |
| N24 | C20 | C21 | H21 | 180.0° | 179.8° |
| C20 | N24 | C23 | H23 | 179.9° | 179.8° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H10 | C10 | C9 | H9 | 0.1° | 0.2° |
| H10 | C10 | C11 | H11 | 0.1° | 0.5° |
| H17B | C17 | C16 | H16 | 4.9° | 0.0° |
| H17B | C17 | C18 | H18B | 0.0° | 0.0° |
| H17B | C17 | C18 | H18A | 141.1° | 145.0° |
| H17A | C17 | C16 | H16 | 145.8° | 145.0° |
| H17A | C17 | C18 | H18B | 141.0° | 145.1° |
| H17A | C17 | C18 | H18A | 0.0° | 0.0° |
| H1 | O1 | C2 | H2 | 64.8° | 180.0° |
| H16 | C16 | C18 | H18B | 4.8° | 0.1° |
| H16 | C16 | C18 | H18A | 145.8° | 145.1° |
