A1AO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C4 | sing | 1.51Å | 1.53Å | |
| O12 | C3 | doub | 1.22Å | 1.22Å | |
| C14 | C10 | sing | 1.53Å | 1.54Å | |
| C4 | C1 | sing | 1.51Å | 1.52Å | |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C1 | sing | 1.41Å | 1.43Å | |
| C3 | O8 | sing | 1.35Å | 1.35Å | |
| C1 | C7 | doub | 1.35Å | 1.36Å | |
| O8 | C10 | sing | 1.43Å | 1.44Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | O17 | sing | 1.35Å | 1.33Å | |
| C19 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
| N5 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | F22 | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C31 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C31 | C29 | 120.4° | 119.9° |
| C31 | C30 | C25 | 119.6° | 120.0° |
| C31 | C30 | H20 | 120.2° | 119.9° |
| C30 | C31 | H21 | 119.8° | 120.1° |
| C31 | C29 | C26 | 119.9° | 120.0° |
| C31 | C29 | H19 | 120.1° | 120.0° |
| C29 | C31 | H21 | 119.8° | 120.0° |
| C30 | C25 | C21 | 120.5° | 120.0° |
| C30 | C25 | H17 | 119.7° | 120.0° |
| C25 | C30 | H20 | 120.2° | 120.1° |
| C29 | C26 | C21 | 120.5° | 120.0° |
| C29 | C26 | H6 | 119.7° | 120.0° |
| C26 | C29 | H19 | 120.1° | 120.0° |
| C32 | C28 | C23 | 120.6° | 120.0° |
| C28 | C32 | C27 | 119.9° | 120.0° |
| C32 | C28 | H7 | 119.7° | 120.0° |
| C28 | C32 | H22 | 120.0° | 120.0° |
| C28 | C23 | C15 | 120.2° | 120.0° |
| C23 | C28 | H7 | 119.7° | 120.0° |
| C28 | C23 | H16 | 119.9° | 120.0° |
| C32 | C27 | C24 | 119.7° | 120.0° |
| C32 | C27 | H18 | 120.2° | 120.0° |
| C27 | C32 | H22 | 120.0° | 120.0° |
| C25 | C21 | C26 | 119.0° | 120.0° |
| C25 | C21 | C14 | 120.4° | 120.0° |
| C21 | C25 | H17 | 119.7° | 120.0° |
| C23 | C15 | C24 | 118.9° | 120.0° |
| C23 | C15 | C4 | 118.1° | 120.0° |
| C15 | C23 | H16 | 119.9° | 120.0° |
| C26 | C21 | C14 | 120.6° | 120.0° |
| C21 | C26 | H6 | 119.8° | 120.0° |
| C27 | C24 | C15 | 120.6° | 120.0° |
| C27 | C24 | H5 | 119.7° | 120.0° |
| C24 | C27 | H18 | 120.1° | 120.0° |
| C21 | C14 | C10 | 111.7° | 109.5° |
| C21 | C14 | H9 | 108.9° | 109.4° |
| C21 | C14 | H10 | 108.9° | 109.5° |
| C24 | C15 | C4 | 123.0° | 120.0° |
| C15 | C24 | H5 | 119.7° | 120.0° |
| C15 | C4 | C1 | 113.6° | 109.5° |
| C15 | C4 | C2 | 111.8° | 109.5° |
| C15 | C4 | H1 | 106.4° | 109.4° |
| O12 | C3 | C1 | 127.3° | 124.6° |
| O12 | C3 | O8 | 121.2° | 124.5° |
| C14 | C10 | O8 | 111.8° | 110.4° |
| C14 | C10 | C7 | 113.7° | 110.3° |
| C14 | C10 | H2 | 108.4° | 110.2° |
| C10 | C14 | H9 | 108.9° | 109.5° |
| C10 | C14 | H10 | 108.9° | 109.5° |
| C1 | C4 | C2 | 111.4° | 109.5° |
| C4 | C1 | C3 | 122.5° | 125.2° |
| C4 | C1 | C7 | 129.9° | 125.2° |
| C1 | C4 | H1 | 106.5° | 109.5° |
| C4 | C2 | C6 | 128.0° | 125.0° |
| C4 | C2 | N5 | 123.2° | 125.0° |
| C2 | C4 | H1 | 106.6° | 109.5° |
| C1 | C3 | O8 | 110.9° | 110.9° |
| C3 | C1 | C7 | 107.6° | 109.7° |
| C3 | O8 | C10 | 108.9° | 107.8° |
| C1 | C7 | C10 | 108.5° | 106.2° |
| C1 | C7 | O17 | 128.2° | 126.9° |
| O8 | C10 | C7 | 104.1° | 105.4° |
| O8 | C10 | H2 | 109.8° | 110.3° |
| C10 | C7 | O17 | 123.4° | 126.9° |
| C7 | C10 | H2 | 108.9° | 110.3° |
| C7 | O17 | H12 | 109.5° | 117.0° |
| C19 | C6 | C2 | 128.4° | 126.5° |
| C19 | C6 | C9 | 124.7° | 126.5° |
| C6 | C19 | H13 | 109.5° | 109.5° |
| C6 | C19 | H14 | 109.5° | 109.5° |
| C6 | C19 | H15 | 109.5° | 109.4° |
| C6 | C2 | N5 | 108.8° | 109.9° |
| C2 | C6 | C9 | 106.8° | 107.0° |
| C2 | N5 | C11 | 111.0° | 109.9° |
| C2 | N5 | H8 | 124.5° | 125.1° |
| C6 | C9 | C11 | 107.4° | 106.1° |
| C6 | C9 | C13 | 133.4° | 134.0° |
| N5 | C11 | C9 | 106.0° | 107.1° |
| N5 | C11 | C16 | 132.1° | 133.4° |
| C11 | N5 | H8 | 124.5° | 125.0° |
| C11 | C9 | C13 | 119.2° | 119.9° |
| C9 | C11 | C16 | 121.9° | 119.5° |
| C9 | C13 | C18 | 118.4° | 119.6° |
| C9 | C13 | H3 | 120.8° | 120.2° |
| C11 | C16 | C20 | 118.6° | 119.9° |
| C11 | C16 | H11 | 120.7° | 120.0° |
| C13 | C18 | C20 | 122.6° | 120.3° |
| C13 | C18 | F22 | 118.2° | 119.8° |
| C18 | C13 | H3 | 120.8° | 120.2° |
| C16 | C20 | C18 | 119.1° | 120.7° |
| C16 | C20 | H4 | 120.4° | 119.7° |
| C20 | C16 | H11 | 120.7° | 120.0° |
| C20 | C18 | F22 | 119.2° | 119.8° |
| C18 | C20 | H4 | 120.4° | 119.7° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C31 | C29 | H21 | 180.0° | 179.8° |
| C31 | C30 | C25 | H20 | 180.0° | 180.0° |
| C30 | C31 | C29 | C26 | 0.5° | 0.2° |
| C31 | C30 | C25 | C21 | 1.1° | 0.1° |
| C31 | C30 | C25 | H17 | 178.9° | 180.0° |
| C30 | C31 | C29 | H19 | 179.5° | 179.7° |
| C29 | C31 | C30 | C25 | 0.4° | 0.2° |
| C31 | C29 | C26 | H19 | 180.0° | 179.9° |
| C31 | C29 | C26 | C21 | 0.8° | 0.0° |
| C31 | C29 | C26 | H6 | 179.2° | 180.0° |
| C29 | C31 | C30 | H20 | 179.6° | 179.8° |
| C30 | C25 | C21 | H17 | 180.0° | 179.9° |
| C30 | C25 | C21 | C26 | 0.7° | 0.4° |
| C30 | C25 | C21 | C14 | 179.9° | 180.0° |
| C25 | C30 | C31 | H21 | 179.6° | 179.9° |
| C29 | C26 | C21 | C25 | 0.2° | 0.3° |
| C29 | C26 | C21 | H6 | 180.0° | 180.0° |
| C29 | C26 | C21 | C14 | 179.1° | 180.0° |
| C26 | C29 | C31 | H21 | 179.5° | 180.0° |
| C32 | C28 | C23 | H7 | 180.0° | 179.0° |
| C28 | C32 | C27 | H22 | 180.0° | 179.0° |
| C32 | C28 | C23 | C15 | 2.3° | 0.6° |
| C28 | C32 | C27 | C24 | 0.9° | 0.7° |
| C32 | C28 | C23 | H16 | 177.7° | 179.4° |
| C28 | C32 | C27 | H18 | 179.2° | 179.4° |
| C23 | C28 | C32 | C27 | 0.9° | 1.0° |
| C28 | C23 | C15 | H16 | 180.0° | 180.0° |
| C28 | C23 | C15 | C24 | 1.8° | NaN° |
| C28 | C23 | C15 | C4 | 176.6° | 179.7° |
| C23 | C28 | C32 | H22 | 179.1° | 180.0° |
| C32 | C27 | C24 | H18 | 180.0° | 179.9° |
| C32 | C27 | C24 | C15 | 1.3° | 0.0° |
| C32 | C27 | C24 | H5 | 178.7° | 179.9° |
| C27 | C32 | C28 | H7 | 179.1° | 180.0° |
| C25 | C21 | C26 | C14 | 179.3° | 179.7° |
| C25 | C21 | C14 | C10 | 67.8° | 89.7° |
| C25 | C21 | C26 | H6 | 179.8° | 179.7° |
| C25 | C21 | C14 | H9 | 171.9° | 150.3° |
| C25 | C21 | C14 | H10 | 52.6° | 30.4° |
| C21 | C25 | C30 | H20 | 178.9° | 179.9° |
| C23 | C15 | C24 | C27 | 0.1° | 0.3° |
| C23 | C15 | C24 | C4 | 178.3° | 179.7° |
| C23 | C15 | C4 | C1 | 47.1° | 52.9° |
| C23 | C15 | C4 | C2 | 174.2° | 67.2° |
| C23 | C15 | C4 | H1 | 69.8° | 172.8° |
| C23 | C15 | C24 | H5 | 179.9° | 179.7° |
| C15 | C23 | C28 | H7 | 177.7° | 179.7° |
| C26 | C21 | C14 | C10 | 113.0° | 90.0° |
| C26 | C21 | C14 | H9 | 7.4° | 30.0° |
| C26 | C21 | C14 | H10 | 126.7° | 150.0° |
| C26 | C21 | C25 | H17 | 179.3° | 179.7° |
| C21 | C26 | C29 | H19 | 179.2° | 180.0° |
| C27 | C24 | C15 | H5 | 180.0° | 180.0° |
| C27 | C24 | C15 | C4 | 178.3° | 180.0° |
| C24 | C27 | C32 | H22 | 179.2° | 179.7° |
| C21 | C14 | C10 | H9 | 120.3° | 120.0° |
| C21 | C14 | C10 | H10 | 120.4° | 120.0° |
| C21 | C14 | C10 | O8 | 63.5° | 69.0° |
| C21 | C14 | C10 | C7 | 54.0° | 175.0° |
| C21 | C14 | C10 | H2 | 175.3° | 53.0° |
| C14 | C21 | C26 | H6 | 0.9° | 0.0° |
| C21 | C14 | H9 | H10 | 119.0° | 120.0° |
| C14 | C21 | C25 | H17 | 0.0° | 0.1° |
| C24 | C15 | C4 | C1 | 134.6° | 126.8° |
| C24 | C15 | C4 | C2 | 7.4° | 113.1° |
| C24 | C15 | C4 | H1 | 108.6° | 6.9° |
| C24 | C15 | C23 | H16 | 178.2° | 180.0° |
| C15 | C24 | C27 | H18 | 178.7° | 180.0° |
| C15 | C4 | C1 | C2 | 127.4° | 120.0° |
| C15 | C4 | C1 | H1 | 116.8° | 120.0° |
| C15 | C4 | C2 | H1 | 115.9° | 120.0° |
| C15 | C4 | C1 | C3 | 123.7° | 124.6° |
| C15 | C4 | C1 | C7 | 58.5° | 55.5° |
| C15 | C4 | C2 | C6 | 103.7° | 120.0° |
| C15 | C4 | C2 | N5 | 75.3° | 60.0° |
| C4 | C15 | C24 | H5 | 1.7° | 0.0° |
| C4 | C15 | C23 | H16 | 3.4° | 0.2° |
| O12 | C3 | C1 | C4 | 10.4° | 0.0° |
| O12 | C3 | C1 | O8 | 171.0° | 179.7° |
| O12 | C3 | C1 | C7 | 171.4° | 180.0° |
| O12 | C3 | O8 | C10 | 171.7° | 179.8° |
| C14 | C10 | O8 | C3 | 123.0° | 118.6° |
| C14 | C10 | C7 | C1 | 121.5° | 118.8° |
| C14 | C10 | O8 | C7 | 123.2° | 119.0° |
| C14 | C10 | O8 | H2 | 120.3° | 122.0° |
| C14 | C10 | C7 | H2 | 121.0° | 121.9° |
| C14 | C10 | C7 | O17 | 58.5° | 60.9° |
| C10 | C14 | H9 | H10 | 119.0° | 120.0° |
| C1 | C4 | C2 | H1 | 115.8° | 120.0° |
| C4 | C1 | C3 | C7 | 178.2° | 180.0° |
| C4 | C1 | C3 | O8 | 178.6° | 179.7° |
| C4 | C1 | C7 | C10 | 178.6° | 180.0° |
| C4 | C1 | C7 | O17 | 1.4° | 0.3° |
| C1 | C4 | C2 | C6 | 128.0° | 120.0° |
| C1 | C4 | C2 | N5 | 53.1° | 60.0° |
| C2 | C4 | C1 | C3 | 108.9° | 4.5° |
| C2 | C4 | C1 | C7 | 68.9° | 175.5° |
| C4 | C2 | C6 | C19 | 0.6° | 0.3° |
| C4 | C2 | C6 | N5 | 179.1° | 180.0° |
| C4 | C2 | C6 | C9 | 178.4° | 179.9° |
| C4 | C2 | N5 | C11 | 179.2° | 179.9° |
| C4 | C2 | N5 | H8 | 0.8° | 0.0° |
| C1 | C3 | O8 | C10 | 0.1° | 0.5° |
| C3 | C1 | C7 | C10 | 0.5° | 0.0° |
| C3 | C1 | C7 | O17 | 179.5° | 179.7° |
| C3 | C1 | C4 | H1 | 6.9° | 115.5° |
| O8 | C3 | C1 | C7 | 0.4° | 0.3° |
| C3 | O8 | C10 | C7 | 0.2° | 0.5° |
| C3 | O8 | C10 | H2 | 116.7° | 119.4° |
| C1 | C7 | C10 | O8 | 0.4° | 0.3° |
| C1 | C7 | C10 | O17 | 180.0° | 179.7° |
| C7 | C1 | C4 | H1 | 175.3° | 64.5° |
| C1 | C7 | C10 | H2 | 117.5° | 119.3° |
| C1 | C7 | O17 | H12 | 180.0° | 0.4° |
| O8 | C10 | C7 | H2 | 117.1° | 119.0° |
| O8 | C10 | C7 | O17 | 179.5° | 180.0° |
| O8 | C10 | C14 | H9 | 176.1° | 171.1° |
| O8 | C10 | C14 | H10 | 56.8° | 51.0° |
| C7 | C10 | C14 | H9 | 66.3° | 55.0° |
| C7 | C10 | C14 | H10 | 174.4° | 65.0° |
| C10 | C7 | O17 | H12 | 0.0° | 180.0° |
| O17 | C7 | C10 | H2 | 62.5° | 61.0° |
| C19 | C6 | C2 | C9 | 179.0° | 179.7° |
| C19 | C6 | C2 | N5 | 179.7° | 179.7° |
| C19 | C6 | C9 | C11 | 179.8° | 179.7° |
| C19 | C6 | C9 | C13 | 1.7° | 0.2° |
| C6 | C19 | H13 | H14 | 120.0° | 120.0° |
| C6 | C19 | H13 | H15 | 120.0° | 120.0° |
| C6 | C19 | H14 | H15 | 120.0° | 119.9° |
| C6 | C2 | N5 | C11 | 0.1° | 0.0° |
| C2 | C6 | C9 | C11 | 1.2° | 0.0° |
| C2 | C6 | C9 | C13 | 179.2° | 179.9° |
| C6 | C2 | C4 | H1 | 12.2° | 0.0° |
| C6 | C2 | N5 | H8 | 179.9° | 179.9° |
| C2 | C6 | C19 | H13 | 89.4° | 89.7° |
| C2 | C6 | C19 | H14 | 150.6° | 30.3° |
| C2 | C6 | C19 | H15 | 30.6° | 150.3° |
| N5 | C2 | C6 | C9 | 0.7° | 0.0° |
| C2 | N5 | C11 | H8 | 180.0° | 179.9° |
| C2 | N5 | C11 | C9 | 0.8° | 0.0° |
| C2 | N5 | C11 | C16 | 178.9° | 180.0° |
| N5 | C2 | C4 | H1 | 168.8° | 180.0° |
| C6 | C9 | C11 | N5 | 1.2° | 0.0° |
| C6 | C9 | C11 | C13 | 178.4° | 179.9° |
| C6 | C9 | C11 | C16 | 179.5° | 180.0° |
| C6 | C9 | C13 | C18 | 179.5° | 180.0° |
| C6 | C9 | C13 | H3 | 0.5° | 0.0° |
| C9 | C6 | C19 | H13 | 89.5° | 90.0° |
| C9 | C6 | C19 | H14 | 30.5° | 150.0° |
| C9 | C6 | C19 | H15 | 150.5° | 30.0° |
| N5 | C11 | C9 | C16 | 178.4° | 180.0° |
| N5 | C11 | C9 | C13 | 179.6° | 179.9° |
| N5 | C11 | C16 | C20 | 178.8° | 180.0° |
| N5 | C11 | C16 | H11 | 1.2° | 0.1° |
| C11 | C9 | C13 | C18 | 2.6° | 0.0° |
| C9 | C11 | C16 | C20 | 0.9° | 0.0° |
| C11 | C9 | C13 | H3 | 177.4° | 179.9° |
| C9 | C11 | N5 | H8 | 179.2° | 179.9° |
| C9 | C11 | C16 | H11 | 179.1° | 180.0° |
| C13 | C9 | C11 | C16 | 2.1° | 0.1° |
| C9 | C13 | C18 | H3 | 180.0° | 180.0° |
| C9 | C13 | C18 | C20 | 2.2° | 0.0° |
| C9 | C13 | C18 | F22 | 178.3° | 180.0° |
| C11 | C16 | C20 | H11 | 180.0° | 179.9° |
| C11 | C16 | C20 | C18 | 0.3° | 0.0° |
| C11 | C16 | C20 | H4 | 179.7° | 180.0° |
| C16 | C11 | N5 | H8 | 1.1° | 0.1° |
| C13 | C18 | C20 | C16 | 1.0° | 0.1° |
| C13 | C18 | C20 | F22 | 179.6° | 180.0° |
| C13 | C18 | C20 | H4 | 179.0° | 180.0° |
| C16 | C20 | C18 | H4 | 180.0° | 180.0° |
| C16 | C20 | C18 | F22 | 179.4° | 179.9° |
| C20 | C18 | C13 | H3 | 177.9° | 180.0° |
| C18 | C20 | C16 | H11 | 179.7° | 179.9° |
| F22 | C18 | C13 | H3 | 1.7° | 0.0° |
| F22 | C18 | C20 | H4 | 0.6° | 0.0° |
| H2 | C10 | C14 | H9 | 55.0° | 66.9° |
| H2 | C10 | C14 | H10 | 64.3° | 173.0° |
| H4 | C20 | C16 | H11 | 0.3° | 0.1° |
| H5 | C24 | C27 | H18 | 1.3° | 0.0° |
| H6 | C26 | C29 | H19 | 0.8° | 0.0° |
| H7 | C28 | C23 | H16 | 2.3° | 0.4° |
| H7 | C28 | C32 | H22 | 0.9° | 1.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.1° |
| H17 | C25 | C30 | H20 | 1.1° | 0.0° |
| H18 | C27 | C32 | H22 | 0.8° | 0.4° |
| H19 | C29 | C31 | H21 | 0.5° | 0.0° |
| H20 | C30 | C31 | H21 | 0.4° | 0.0° |
