A1A4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O4 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N12 | sing | 1.47Å | 1.46Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| C21 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.35Å | |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| O22 | C23 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N12 | 109.0° | 108.6° |
| C11 | C10 | C9 | 110.6° | 110.0° |
| C10 | C11 | H11 | 109.6° | 109.6° |
| C10 | C11 | H11A | 109.6° | 109.6° |
| C11 | C10 | H10A | 109.2° | 109.4° |
| C11 | C10 | H10 | 109.2° | 109.4° |
| C11 | N12 | C14 | 110.4° | 110.2° |
| C11 | N12 | C13 | 111.7° | 111.0° |
| N12 | C11 | H11 | 109.6° | 109.6° |
| N12 | C11 | H11A | 109.6° | 109.5° |
| C10 | C9 | C8 | 119.6° | 118.4° |
| C10 | C9 | C1 | 120.7° | 121.7° |
| C9 | C10 | H10A | 109.2° | 109.5° |
| C9 | C10 | H10 | 109.2° | 109.3° |
| C8 | C9 | C1 | 119.7° | 120.0° |
| C9 | C8 | C5 | 120.4° | 120.4° |
| C9 | C8 | H8 | 119.8° | 119.8° |
| C9 | C1 | C2 | 119.7° | 119.9° |
| C9 | C1 | C14 | 122.3° | 121.8° |
| C8 | C5 | C3 | 119.9° | 119.7° |
| C8 | C5 | O6 | 121.8° | 120.2° |
| C5 | C8 | H8 | 119.8° | 119.8° |
| C3 | C5 | O6 | 118.3° | 120.1° |
| C5 | C3 | C2 | 119.1° | 119.7° |
| C5 | C3 | O4 | 120.1° | 120.2° |
| C5 | O6 | C7 | 114.8° | 117.0° |
| C2 | C3 | O4 | 120.8° | 120.1° |
| C3 | C2 | C1 | 121.2° | 120.4° |
| C3 | C2 | H2 | 119.4° | 119.7° |
| C3 | O4 | HO4 | 109.5° | 114.1° |
| C2 | C1 | C14 | 118.0° | 118.3° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| C1 | C14 | N12 | 112.4° | 110.5° |
| C1 | C14 | C16 | 105.8° | 109.3° |
| C1 | C14 | H14 | 109.3° | 109.3° |
| N12 | C14 | C16 | 110.3° | 109.3° |
| C14 | N12 | C13 | 110.2° | 110.9° |
| N12 | C14 | H14 | 109.9° | 109.3° |
| C14 | C16 | C17 | 103.9° | 109.5° |
| C16 | C14 | H14 | 109.0° | 109.2° |
| C14 | C16 | H16A | 110.9° | 109.5° |
| C14 | C16 | H16 | 110.9° | 109.4° |
| N12 | C13 | H13B | 109.5° | 109.5° |
| N12 | C13 | H13A | 109.5° | 109.5° |
| N12 | C13 | H13 | 109.4° | 109.4° |
| C16 | C17 | C18 | 122.2° | 119.9° |
| C16 | C17 | C25 | 118.2° | 119.9° |
| C17 | C16 | H16A | 110.9° | 109.5° |
| C17 | C16 | H16 | 110.9° | 109.5° |
| C18 | C17 | C25 | 119.6° | 120.2° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C17 | C25 | C24 | 120.8° | 120.2° |
| C17 | C25 | H25 | 119.6° | 119.9° |
| C18 | C19 | C21 | 119.4° | 119.8° |
| C18 | C19 | O20 | 120.5° | 120.1° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C21 | C19 | O20 | 120.1° | 120.1° |
| C19 | C21 | C24 | 120.1° | 119.9° |
| C19 | C21 | O22 | 122.7° | 120.1° |
| C19 | O20 | HO20 | 109.5° | 114.0° |
| C24 | C21 | O22 | 117.2° | 120.1° |
| C21 | C24 | C25 | 120.0° | 120.0° |
| C21 | C24 | H24 | 120.0° | 120.0° |
| C21 | O22 | C23 | 112.3° | 117.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.6° | 119.9° |
| O6 | C7 | H7B | 109.5° | 109.5° |
| O6 | C7 | H7 | 109.4° | 109.5° |
| O6 | C7 | H7A | 109.4° | 109.4° |
| O22 | C23 | H23B | 109.5° | 109.5° |
| O22 | C23 | H23 | 109.5° | 109.5° |
| O22 | C23 | H23A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.9° |
| H10A | C10 | H10 | 109.5° | 109.3° |
| H16A | C16 | H16 | 109.5° | 109.5° |
| H13B | C13 | H13A | 109.5° | 109.4° |
| H13B | C13 | H13 | 109.5° | 109.5° |
| H13A | C13 | H13 | 109.5° | 109.5° |
| H7B | C7 | H7 | 109.5° | 109.5° |
| H7B | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H23B | C23 | H23 | 109.5° | 109.5° |
| H23B | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N12 | H11 | 120.0° | 119.7° |
| C10 | C11 | N12 | H11A | 119.9° | 119.7° |
| C11 | C10 | C9 | H10A | 120.2° | 120.2° |
| C11 | C10 | C9 | H10 | 120.2° | 120.1° |
| C11 | C10 | C9 | C8 | 160.8° | 163.7° |
| C11 | C10 | C9 | C1 | 19.5° | 16.8° |
| C10 | C11 | N12 | C14 | 68.2° | 71.2° |
| C10 | C11 | N12 | C13 | 168.7° | 52.1° |
| C10 | C11 | H11 | H11A | 120.2° | 120.5° |
| C11 | C10 | H10A | H10 | 119.5° | 119.7° |
| N12 | C11 | C10 | C9 | 51.9° | 50.3° |
| C11 | N12 | C14 | C1 | 48.1° | 52.6° |
| C11 | N12 | C14 | C13 | 123.9° | 123.4° |
| C11 | N12 | C14 | C16 | 69.8° | 172.9° |
| N12 | C11 | H11 | H11A | 120.2° | 120.4° |
| N12 | C11 | C10 | H10A | 68.2° | 170.5° |
| N12 | C11 | C10 | H10 | 172.1° | 69.8° |
| C11 | N12 | C14 | H14 | 170.0° | 67.7° |
| C11 | N12 | C13 | H13B | 180.0° | 54.5° |
| C11 | N12 | C13 | H13A | 60.0° | 174.5° |
| C11 | N12 | C13 | H13 | 60.0° | 65.5° |
| C10 | C9 | C8 | C1 | 179.7° | 179.5° |
| C10 | C9 | C8 | C5 | 179.8° | 179.9° |
| C10 | C9 | C1 | C2 | 179.3° | 179.7° |
| C10 | C9 | C1 | C14 | 0.9° | 0.5° |
| C9 | C10 | C11 | H11 | 68.0° | 170.0° |
| C9 | C10 | C11 | H11A | 171.9° | 69.3° |
| C9 | C10 | H10A | H10 | 119.5° | 119.7° |
| C10 | C9 | C8 | H8 | 0.1° | 0.2° |
| C9 | C8 | C5 | H8 | 180.0° | 179.9° |
| C9 | C8 | C5 | C3 | 0.1° | 0.4° |
| C9 | C8 | C5 | O6 | 179.4° | 179.7° |
| C8 | C9 | C1 | C2 | 1.0° | 0.2° |
| C8 | C9 | C1 | C14 | 179.4° | 180.0° |
| C8 | C9 | C10 | H10A | 79.0° | 43.5° |
| C8 | C9 | C10 | H10 | 40.6° | 76.2° |
| C1 | C9 | C8 | C5 | 0.4° | 0.4° |
| C9 | C1 | C2 | C3 | 1.0° | 0.0° |
| C9 | C1 | C2 | C14 | 178.5° | 179.8° |
| C9 | C1 | C14 | N12 | 14.7° | 17.7° |
| C9 | C1 | C14 | C16 | 105.8° | 138.0° |
| C9 | C1 | C2 | H2 | 179.0° | 179.9° |
| C1 | C9 | C10 | H10A | 100.7° | 137.0° |
| C1 | C9 | C10 | H10 | 139.6° | 103.3° |
| C1 | C9 | C8 | H8 | 179.6° | 179.7° |
| C9 | C1 | C14 | H14 | 137.0° | 102.6° |
| C8 | C5 | C3 | O6 | 179.4° | 179.9° |
| C8 | C5 | C3 | C2 | 0.0° | 0.2° |
| C8 | C5 | C3 | O4 | 180.0° | 179.9° |
| C8 | C5 | O6 | C7 | 125.0° | 0.0° |
| C5 | C3 | C2 | O4 | 180.0° | 179.9° |
| C5 | C3 | C2 | C1 | 0.5° | 0.0° |
| C3 | C5 | O6 | C7 | 54.4° | 179.9° |
| C5 | C3 | C2 | H2 | 179.5° | 180.0° |
| C5 | C3 | O4 | HO4 | 180.0° | 89.9° |
| C3 | C5 | C8 | H8 | 179.9° | 179.7° |
| O6 | C5 | C3 | C2 | 179.4° | 179.9° |
| O6 | C5 | C3 | O4 | 0.7° | 0.0° |
| O6 | C5 | C8 | H8 | 0.6° | 0.2° |
| C5 | O6 | C7 | H7B | 180.0° | 60.0° |
| C5 | O6 | C7 | H7 | 60.0° | 180.0° |
| C5 | O6 | C7 | H7A | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C14 | 179.5° | 179.9° |
| C2 | C3 | O4 | HO4 | 0.0° | 90.0° |
| O4 | C3 | C2 | C1 | 179.4° | 179.9° |
| O4 | C3 | C2 | H2 | 0.6° | 0.1° |
| C2 | C1 | C14 | N12 | 166.8° | 162.5° |
| C2 | C1 | C14 | C16 | 72.7° | 42.2° |
| C2 | C1 | C14 | H14 | 44.5° | 77.2° |
| C1 | C14 | N12 | C16 | 117.9° | 120.3° |
| C1 | C14 | N12 | H14 | 122.0° | 120.3° |
| C1 | C14 | C16 | H14 | 117.5° | 119.5° |
| C1 | C14 | N12 | C13 | 171.9° | 70.8° |
| C1 | C14 | C16 | C17 | 43.4° | 173.4° |
| C14 | C1 | C2 | H2 | 0.5° | 0.1° |
| C1 | C14 | C16 | H16A | 75.8° | 53.3° |
| C1 | C14 | C16 | H16 | 162.5° | 66.7° |
| N12 | C14 | C16 | H14 | 120.7° | 119.5° |
| N12 | C14 | C16 | C17 | 165.2° | 65.6° |
| C14 | N12 | C11 | H11 | 51.7° | 169.1° |
| C14 | N12 | C11 | H11A | 171.8° | 48.5° |
| N12 | C14 | C16 | H16A | 46.1° | 174.4° |
| N12 | C14 | C16 | H16 | 75.7° | 54.4° |
| C14 | N12 | C13 | H13B | 56.9° | 177.4° |
| C14 | N12 | C13 | H13A | 63.1° | 62.6° |
| C14 | N12 | C13 | H13 | 176.9° | 57.4° |
| C16 | C14 | N12 | C13 | 54.1° | 49.5° |
| C14 | C16 | C17 | H16A | 119.1° | 120.0° |
| C14 | C16 | C17 | H16 | 119.1° | 119.9° |
| C14 | C16 | C17 | C18 | 103.8° | 83.7° |
| C14 | C16 | C17 | C25 | 74.2° | 96.6° |
| C14 | C16 | H16A | H16 | 122.6° | 120.0° |
| C13 | N12 | C11 | H11 | 71.3° | 67.6° |
| C13 | N12 | C11 | H11A | 48.8° | 171.8° |
| C13 | N12 | C14 | H14 | 66.1° | 168.9° |
| N12 | C13 | H13B | H13A | 120.0° | 120.0° |
| N12 | C13 | H13B | H13 | 120.0° | 120.0° |
| N12 | C13 | H13A | H13 | 119.9° | 120.0° |
| C16 | C17 | C18 | C25 | 177.9° | 179.7° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C16 | C17 | C25 | C24 | 179.0° | 179.7° |
| C17 | C16 | C14 | H14 | 74.1° | 53.9° |
| C17 | C16 | H16A | H16 | 122.6° | 120.0° |
| C16 | C17 | C18 | H18 | 0.9° | 0.1° |
| C16 | C17 | C25 | H25 | 0.9° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.2° | 0.0° |
| C17 | C18 | C19 | O20 | 179.2° | 180.0° |
| C18 | C17 | C25 | C24 | 1.0° | 0.6° |
| C18 | C17 | C16 | H16A | 15.4° | 36.4° |
| C18 | C17 | C16 | H16 | 137.1° | 156.4° |
| C18 | C17 | C25 | H25 | 179.0° | 179.8° |
| C25 | C17 | C18 | C19 | 1.1° | 0.3° |
| C17 | C25 | C24 | C21 | 0.0° | 0.6° |
| C17 | C25 | C24 | H25 | 180.0° | 179.7° |
| C25 | C17 | C16 | H16A | 166.7° | 143.3° |
| C25 | C17 | C16 | H16 | 44.9° | 23.3° |
| C25 | C17 | C18 | H18 | 178.9° | 179.7° |
| C17 | C25 | C24 | H24 | 180.0° | 179.7° |
| C18 | C19 | C21 | O20 | 179.5° | 180.0° |
| C18 | C19 | C21 | C24 | 0.8° | 0.0° |
| C18 | C19 | C21 | O22 | 179.4° | 180.0° |
| C18 | C19 | O20 | HO20 | 180.0° | 90.0° |
| C19 | C21 | C24 | O22 | 178.7° | 180.0° |
| C19 | C21 | C24 | C25 | 0.9° | 0.3° |
| C19 | C21 | O22 | C23 | 133.8° | 180.0° |
| C21 | C19 | C18 | H18 | 179.8° | 180.0° |
| C19 | C21 | C24 | H24 | 179.1° | 180.0° |
| C21 | C19 | O20 | HO20 | 0.6° | 90.0° |
| O20 | C19 | C21 | C24 | 179.8° | 180.0° |
| O20 | C19 | C21 | O22 | 1.2° | 0.0° |
| O20 | C19 | C18 | H18 | 0.8° | 0.0° |
| C21 | C24 | C25 | H24 | 180.0° | 179.7° |
| C24 | C21 | O22 | C23 | 44.9° | 0.0° |
| C21 | C24 | C25 | H25 | 180.0° | 179.8° |
| O22 | C21 | C24 | C25 | 179.5° | 179.7° |
| O22 | C21 | C24 | H24 | 0.5° | 0.0° |
| C21 | O22 | C23 | H23B | 180.0° | 60.1° |
| C21 | O22 | C23 | H23 | 60.0° | 59.9° |
| C21 | O22 | C23 | H23A | 60.0° | 180.0° |
| O6 | C7 | H7B | H7 | 120.0° | 120.0° |
| O6 | C7 | H7B | H7A | 120.0° | 120.0° |
| O6 | C7 | H7 | H7A | 120.0° | 119.9° |
| O22 | C23 | H23B | H23 | 120.0° | 120.0° |
| O22 | C23 | H23B | H23A | 120.0° | 119.9° |
| O22 | C23 | H23 | H23A | 120.0° | 120.0° |
| H11 | C11 | C10 | H10A | 171.8° | 69.7° |
| H11 | C11 | C10 | H10 | 52.2° | 49.9° |
| H11A | C11 | C10 | H10A | 51.7° | 50.9° |
| H11A | C11 | C10 | H10 | 68.0° | 170.6° |
| H14 | C14 | C16 | H16A | 166.8° | 66.1° |
| H14 | C14 | C16 | H16 | 45.0° | 173.9° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H13B | C13 | H13A | H13 | 120.0° | 120.0° |
| H7B | C7 | H7 | H7A | 120.1° | 120.1° |
| H23B | C23 | H23 | H23A | 120.0° | 120.0° |
