A1H6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N22 | doub | 1.32Å | 1.31Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | C23 | sing | 1.33Å | 1.32Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | N24 | sing | 1.37Å | 1.36Å | Aromatic |
| C23 | C27 | doub | 1.41Å | 1.42Å | Aromatic |
| N24 | C25 | sing | 1.37Å | 1.35Å | Aromatic |
| C19 | C27 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.46Å | 1.45Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.50Å | 1.51Å | |
| C9 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.52Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.45Å | 1.45Å | |
| C3 | C2 | sing | 1.49Å | 1.51Å | |
| N12 | C2 | sing | 1.31Å | 1.32Å | |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| N24 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N22 | C21 | C20 | 121.9° | 121.8° |
| C21 | N22 | C23 | 121.6° | 122.0° |
| N22 | C21 | H12 | 119.1° | 119.1° |
| C21 | C20 | C19 | 120.3° | 119.3° |
| C20 | C21 | H12 | 119.1° | 119.1° |
| C21 | C20 | H16 | 119.9° | 120.4° |
| N22 | C23 | N24 | 131.4° | 133.1° |
| N22 | C23 | C27 | 120.6° | 119.9° |
| C20 | C19 | C27 | 116.1° | 117.8° |
| C20 | C19 | C6 | 120.3° | 121.1° |
| C19 | C20 | H16 | 119.8° | 120.3° |
| N24 | C23 | C27 | 108.0° | 107.0° |
| C23 | N24 | C25 | 108.4° | 110.0° |
| C23 | N24 | H17 | 125.8° | 125.0° |
| C23 | C27 | C19 | 119.5° | 119.3° |
| C23 | C27 | C26 | 105.1° | 106.3° |
| N24 | C25 | C26 | 112.0° | 109.9° |
| C25 | N24 | H17 | 125.8° | 125.0° |
| N24 | C25 | H18 | 124.0° | 125.0° |
| C27 | C19 | C6 | 123.5° | 121.1° |
| C19 | C27 | C26 | 135.3° | 134.4° |
| C19 | C6 | C7 | 120.6° | 120.3° |
| C19 | C6 | C5 | 121.4° | 120.3° |
| C6 | C7 | C8 | 119.6° | 120.1° |
| C7 | C6 | C5 | 118.0° | 119.4° |
| C6 | C7 | H4 | 120.2° | 119.9° |
| C7 | C8 | C9 | 123.1° | 120.1° |
| C8 | C7 | H4 | 120.2° | 119.9° |
| C7 | C8 | H5 | 118.5° | 119.9° |
| C27 | C26 | C25 | 106.5° | 106.9° |
| C27 | C26 | H19 | 126.7° | 126.5° |
| C6 | C5 | C4 | 121.2° | 119.4° |
| C6 | C5 | H3 | 119.4° | 120.3° |
| C8 | C9 | C10 | 114.9° | 118.4° |
| C8 | C9 | C4 | 117.8° | 119.5° |
| C9 | C8 | H5 | 118.5° | 120.0° |
| C26 | C25 | H18 | 124.0° | 125.1° |
| C25 | C26 | H19 | 126.8° | 126.6° |
| C5 | C4 | C9 | 120.3° | 121.5° |
| C5 | C4 | C3 | 118.9° | 119.8° |
| C4 | C5 | H3 | 119.4° | 120.3° |
| C10 | C9 | C4 | 127.3° | 122.1° |
| C9 | C10 | C11 | 121.5° | 111.4° |
| C9 | C10 | H13 | 106.4° | 109.1° |
| C9 | C10 | H14 | 106.4° | 109.1° |
| C9 | C4 | C3 | 120.8° | 118.8° |
| C10 | C11 | N12 | 116.6° | 112.7° |
| C10 | C11 | H6 | 107.6° | 108.3° |
| C10 | C11 | H7 | 107.7° | 109.2° |
| C11 | C10 | H13 | 106.4° | 109.1° |
| C11 | C10 | H14 | 106.4° | 109.1° |
| C4 | C3 | C2 | 107.7° | 111.3° |
| C4 | C3 | H1 | 109.9° | 109.1° |
| C4 | C3 | H2 | 109.9° | 109.1° |
| C17 | C18 | C13 | 120.6° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C18 | C17 | H10 | 119.9° | 120.0° |
| C17 | C18 | H11 | 119.7° | 120.0° |
| C18 | C13 | N12 | 117.9° | 120.1° |
| C18 | C13 | C14 | 118.9° | 119.8° |
| C13 | C18 | H11 | 119.7° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.2° |
| C17 | C16 | H9 | 120.2° | 119.9° |
| C16 | C17 | H10 | 119.9° | 120.0° |
| C11 | N12 | C2 | 125.2° | 132.4° |
| C11 | N12 | C13 | 113.3° | 113.8° |
| N12 | C11 | H6 | 107.7° | 108.9° |
| N12 | C11 | H7 | 107.7° | 108.8° |
| C3 | C2 | N12 | 121.2° | 128.0° |
| C3 | C2 | O1 | 117.3° | 116.0° |
| C2 | C3 | H1 | 109.9° | 109.1° |
| C2 | C3 | H2 | 109.9° | 109.1° |
| C2 | N12 | C13 | 121.5° | 113.8° |
| N12 | C2 | O1 | 121.5° | 116.0° |
| N12 | C13 | C14 | 123.2° | 120.1° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | H15 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C16 | C15 | H8 | 120.0° | 119.9° |
| C15 | C16 | H9 | 120.2° | 119.9° |
| C14 | C15 | H8 | 119.9° | 120.0° |
| C15 | C14 | H15 | 119.7° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.1° |
| H6 | C11 | H7 | 109.5° | 108.8° |
| H13 | C10 | H14 | 109.5° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N22 | C21 | C20 | H12 | 180.0° | 179.6° |
| N22 | C21 | C20 | C19 | 0.7° | 0.1° |
| C21 | N22 | C23 | N24 | 179.9° | 179.9° |
| C21 | N22 | C23 | C27 | 0.2° | 0.7° |
| N22 | C21 | C20 | H16 | 179.3° | 180.0° |
| C20 | C21 | N22 | C23 | 0.4° | 0.4° |
| C21 | C20 | C19 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | C27 | 0.4° | 0.0° |
| C21 | C20 | C19 | C6 | 178.9° | 179.8° |
| N22 | C23 | N24 | C27 | 179.7° | 179.5° |
| N22 | C23 | N24 | C25 | 178.8° | 179.3° |
| N22 | C23 | C27 | C19 | 0.5° | 0.6° |
| N22 | C23 | C27 | C26 | 179.1° | 179.4° |
| C23 | N22 | C21 | H12 | 179.6° | 180.0° |
| N22 | C23 | N24 | H17 | 1.2° | 0.0° |
| C20 | C19 | C27 | C23 | 0.2° | 0.3° |
| C20 | C19 | C27 | C6 | 178.5° | 179.8° |
| C20 | C19 | C6 | C7 | 38.4° | 129.7° |
| C20 | C19 | C27 | C26 | 179.2° | 179.7° |
| C20 | C19 | C6 | C5 | 138.8° | 50.3° |
| C19 | C20 | C21 | H12 | 179.3° | 179.7° |
| C23 | N24 | C25 | H17 | 180.0° | 179.3° |
| N24 | C23 | C27 | C19 | 179.8° | 179.9° |
| N24 | C23 | C27 | C26 | 0.6° | 0.1° |
| C23 | N24 | C25 | C26 | 0.8° | 0.2° |
| C23 | N24 | C25 | H18 | 179.2° | 180.0° |
| C27 | C23 | N24 | C25 | 0.9° | 0.2° |
| C23 | C27 | C19 | C26 | 179.4° | 180.0° |
| C23 | C27 | C19 | C6 | 178.3° | 180.0° |
| C23 | C27 | C26 | C25 | 0.2° | 0.0° |
| C27 | C23 | N24 | H17 | 179.1° | 179.4° |
| C23 | C27 | C26 | H19 | 179.9° | 179.9° |
| N24 | C25 | C26 | C27 | 0.4° | 0.1° |
| N24 | C25 | C26 | H18 | 180.0° | 179.8° |
| N24 | C25 | C26 | H19 | 179.6° | 179.8° |
| C27 | C19 | C6 | C7 | 143.2° | 50.0° |
| C27 | C19 | C6 | C5 | 39.6° | 130.0° |
| C19 | C27 | C26 | C25 | 179.7° | 180.0° |
| C27 | C19 | C20 | H16 | 179.6° | 180.0° |
| C19 | C27 | C26 | H19 | 0.4° | 0.1° |
| C19 | C6 | C7 | C5 | 177.3° | 180.0° |
| C19 | C6 | C7 | C8 | 178.4° | 179.2° |
| C6 | C19 | C27 | C26 | 2.3° | 0.0° |
| C19 | C6 | C5 | C4 | 178.7° | 179.9° |
| C19 | C6 | C5 | H3 | 1.3° | 0.0° |
| C19 | C6 | C7 | H4 | 1.6° | 0.7° |
| C6 | C19 | C20 | H16 | 1.1° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.5° |
| C7 | C6 | C5 | C4 | 1.4° | 0.0° |
| C7 | C6 | C5 | H3 | 178.6° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 179.6° |
| C8 | C7 | C6 | C5 | 1.1° | 0.8° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.8° | 178.0° |
| C7 | C8 | C9 | C4 | 1.4° | 0.6° |
| C27 | C26 | C25 | H19 | 180.0° | 179.9° |
| C27 | C26 | C25 | H18 | 179.6° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 1.1° |
| C6 | C5 | C4 | C3 | 177.8° | 178.3° |
| C5 | C6 | C7 | H4 | 178.9° | 179.3° |
| C8 | C9 | C4 | C5 | 1.1° | 1.4° |
| C8 | C9 | C10 | C4 | 178.7° | 178.6° |
| C8 | C9 | C10 | C11 | 157.2° | 107.2° |
| C8 | C9 | C4 | C3 | 179.1° | 178.0° |
| C9 | C8 | C7 | H4 | 179.7° | 179.6° |
| C8 | C9 | C10 | H13 | 35.6° | 132.3° |
| C8 | C9 | C10 | H14 | 81.1° | 13.3° |
| C26 | C25 | N24 | H17 | 179.2° | 179.4° |
| C5 | C4 | C9 | C10 | 179.8° | 177.2° |
| C5 | C4 | C9 | C3 | 178.0° | 179.4° |
| C5 | C4 | C3 | C2 | 116.9° | 117.7° |
| C5 | C4 | C3 | H1 | 123.4° | 2.8° |
| C5 | C4 | C3 | H2 | 2.9° | 121.9° |
| C9 | C10 | C11 | H13 | 121.7° | 120.5° |
| C9 | C10 | C11 | H14 | 121.7° | 120.5° |
| C10 | C9 | C4 | C3 | 2.2° | 3.4° |
| C9 | C10 | C11 | N12 | 25.7° | 64.6° |
| C10 | C9 | C8 | H5 | 0.2° | 2.0° |
| C9 | C10 | C11 | H6 | 146.8° | 56.0° |
| C9 | C10 | C11 | H7 | 95.3° | 174.3° |
| C9 | C10 | H13 | H14 | 114.6° | 119.1° |
| C4 | C9 | C10 | C11 | 24.1° | 71.4° |
| C9 | C4 | C3 | C2 | 61.2° | 62.9° |
| C9 | C4 | C3 | H1 | 58.6° | 176.6° |
| C9 | C4 | C3 | H2 | 179.1° | 57.5° |
| C9 | C4 | C5 | H3 | 179.7° | 178.9° |
| C4 | C9 | C8 | H5 | 178.6° | 179.3° |
| C4 | C9 | C10 | H13 | 145.7° | 49.1° |
| C4 | C9 | C10 | H14 | 97.6° | 168.1° |
| C10 | C11 | N12 | H6 | 121.0° | 120.2° |
| C10 | C11 | N12 | H7 | 121.0° | 121.3° |
| C10 | C11 | N12 | C2 | 58.0° | 12.5° |
| C10 | C11 | N12 | C13 | 122.9° | 166.9° |
| C10 | C11 | H6 | H7 | 116.8° | 118.6° |
| C11 | C10 | H13 | H14 | 114.6° | 119.0° |
| C4 | C3 | C2 | H1 | 119.7° | 120.5° |
| C4 | C3 | C2 | H2 | 119.7° | 120.4° |
| C4 | C3 | C2 | N12 | 70.6° | 47.2° |
| C4 | C3 | C2 | O1 | 107.5° | 132.5° |
| C4 | C3 | H1 | H2 | 120.8° | 119.1° |
| C3 | C4 | C5 | H3 | 2.2° | 1.7° |
| C17 | C18 | C13 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C13 | N12 | 179.2° | 180.0° |
| C17 | C18 | C13 | C14 | 0.9° | 0.3° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | H9 | 179.7° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C13 | N12 | C11 | 77.5° | 90.7° |
| C18 | C13 | N12 | C2 | 103.4° | 88.8° |
| C18 | C13 | N12 | C14 | 178.2° | 179.7° |
| C18 | C13 | C14 | C15 | 1.2° | 0.6° |
| C13 | C18 | C17 | H10 | 179.9° | 179.9° |
| C18 | C13 | C14 | H15 | 178.8° | 180.0° |
| C17 | C16 | C15 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H11 | 179.8° | 180.0° |
| C11 | N12 | C2 | C3 | 2.0° | 2.7° |
| C11 | N12 | C2 | C13 | 179.1° | 179.4° |
| C11 | N12 | C2 | O1 | 180.0° | 176.9° |
| C11 | N12 | C13 | C14 | 100.8° | 89.0° |
| N12 | C11 | H6 | H7 | 116.8° | 118.5° |
| N12 | C11 | C10 | H13 | 95.9° | 55.9° |
| N12 | C11 | C10 | H14 | 147.4° | 174.9° |
| C3 | C2 | N12 | O1 | 178.0° | 179.7° |
| C3 | C2 | N12 | C13 | 178.9° | 176.7° |
| C2 | C3 | H1 | H2 | 120.8° | 119.1° |
| C2 | N12 | C13 | C14 | 78.4° | 91.5° |
| N12 | C2 | C3 | H1 | 49.1° | 167.7° |
| N12 | C2 | C3 | H2 | 169.7° | 73.2° |
| C2 | N12 | C11 | H6 | 179.0° | 107.7° |
| C2 | N12 | C11 | H7 | 63.0° | 133.8° |
| C13 | N12 | C2 | O1 | 1.0° | 3.6° |
| N12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C13 | N12 | C11 | H6 | 1.8° | 72.9° |
| C13 | N12 | C11 | H7 | 116.1° | 45.6° |
| N12 | C13 | C18 | H11 | 0.8° | 0.0° |
| N12 | C13 | C14 | H15 | 0.6° | 0.3° |
| O1 | C2 | C3 | H1 | 132.8° | 12.0° |
| O1 | C2 | C3 | H2 | 12.3° | 107.1° |
| C13 | C14 | C15 | C16 | 0.8° | 0.6° |
| C13 | C14 | C15 | H15 | 180.0° | 179.5° |
| C13 | C14 | C15 | H8 | 179.2° | 179.7° |
| C14 | C13 | C18 | H11 | 179.1° | 179.8° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C15 | C16 | C17 | H10 | 179.7° | 179.9° |
| C16 | C15 | C14 | H15 | 179.2° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.8° |
| H4 | C7 | C8 | H5 | 0.3° | 0.3° |
| H6 | C11 | C10 | H13 | 25.1° | 176.4° |
| H6 | C11 | C10 | H14 | 91.5° | 64.6° |
| H7 | C11 | C10 | H13 | 143.0° | 65.2° |
| H7 | C11 | C10 | H14 | 26.4° | 53.8° |
| H8 | C15 | C16 | H9 | 0.1° | 0.1° |
| H8 | C15 | C14 | H15 | 0.8° | 0.3° |
| H9 | C16 | C17 | H10 | 0.3° | 0.1° |
| H10 | C17 | C18 | H11 | 0.2° | 0.1° |
| H12 | C21 | C20 | H16 | 0.7° | 0.4° |
| H17 | N24 | C25 | H18 | 0.8° | 0.7° |
| H18 | C25 | C26 | H19 | 0.4° | 0.0° |
