A1AOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C28 | sing | 1.36Å | 1.37Å | Aromatic |
| C31 | C26 | sing | 1.36Å | 1.37Å | Aromatic |
| C28 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | C14 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C18 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| O16 | C9 | doub | 1.22Å | 1.24Å | |
| C27 | C25 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | C6 | sing | 1.51Å | 1.52Å | |
| C11 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.46Å | 1.47Å | |
| C9 | O20 | sing | 1.35Å | 1.30Å | |
| C9 | C3 | sing | 1.47Å | 1.47Å | |
| C25 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C24 | N10 | sing | 1.47Å | 1.46Å | |
| C5 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C12 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N10 | sing | 1.46Å | 1.46Å | |
| C4 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| C21 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | O19 | sing | 1.35Å | 1.34Å | |
| C8 | O15 | doub | 1.22Å | 1.21Å | |
| O19 | C29 | sing | 1.45Å | 1.47Å | |
| C17 | F22 | sing | 1.35Å | 1.36Å | |
| C30 | C29 | sing | 1.53Å | 1.46Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O20 | H13 | sing | 0.97Å | 0.95Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.08Å | 1.08Å | |
| C32 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C32 | C28 | 120.5° | 121.0° |
| C32 | C31 | C26 | 120.6° | 121.0° |
| C32 | C31 | H22 | 119.7° | 119.5° |
| C31 | C32 | H23 | 119.7° | 119.5° |
| C32 | C28 | C18 | 120.8° | 119.7° |
| C32 | C28 | H11 | 119.6° | 120.1° |
| C28 | C32 | H23 | 119.7° | 119.5° |
| C31 | C26 | C14 | 121.1° | 119.7° |
| C31 | C26 | H10 | 119.4° | 120.2° |
| C26 | C31 | H22 | 119.7° | 119.5° |
| C28 | C18 | C14 | 119.1° | 119.3° |
| C28 | C18 | C27 | 121.9° | 121.3° |
| C18 | C28 | H11 | 119.6° | 120.2° |
| C26 | C14 | C18 | 117.8° | 119.3° |
| C26 | C14 | C11 | 123.2° | 121.3° |
| C14 | C26 | H10 | 119.4° | 120.2° |
| C14 | C18 | C27 | 119.0° | 119.3° |
| C18 | C14 | C11 | 119.0° | 119.4° |
| C18 | C27 | C25 | 120.7° | 119.7° |
| C18 | C27 | H16 | 119.6° | 120.2° |
| C14 | C11 | C6 | 120.7° | 120.2° |
| C14 | C11 | C23 | 118.8° | 119.6° |
| O16 | C9 | O20 | 123.7° | 120.0° |
| O16 | C9 | C3 | 117.5° | 120.0° |
| C27 | C25 | C23 | 120.6° | 121.0° |
| C27 | C25 | H15 | 119.7° | 119.5° |
| C25 | C27 | H16 | 119.7° | 120.2° |
| C6 | C11 | C23 | 120.5° | 120.2° |
| C11 | C6 | N1 | 114.7° | 109.5° |
| C11 | C6 | H1 | 108.2° | 109.5° |
| C11 | C6 | H2 | 108.1° | 109.5° |
| C11 | C23 | C25 | 121.9° | 121.0° |
| C11 | C23 | H14 | 119.1° | 119.5° |
| C6 | N1 | C3 | 127.8° | 125.6° |
| C6 | N1 | C5 | 124.7° | 125.7° |
| N1 | C6 | H1 | 108.2° | 109.4° |
| N1 | C6 | H2 | 108.2° | 109.4° |
| O20 | C9 | C3 | 118.6° | 120.0° |
| C9 | O20 | H13 | 109.5° | 117.0° |
| C9 | C3 | N1 | 122.1° | 125.5° |
| C9 | C3 | C2 | 127.8° | 125.4° |
| C25 | C23 | H14 | 119.1° | 119.5° |
| C23 | C25 | H15 | 119.7° | 119.5° |
| C3 | N1 | C5 | 107.5° | 108.7° |
| N1 | C3 | C2 | 110.0° | 109.1° |
| N1 | C5 | C12 | 129.9° | 133.1° |
| N1 | C5 | C4 | 108.5° | 107.4° |
| C3 | C2 | C7 | 128.0° | 126.1° |
| C3 | C2 | C4 | 106.7° | 107.7° |
| C24 | N10 | C7 | 116.4° | 120.0° |
| C24 | N10 | C8 | 122.8° | 120.0° |
| N10 | C24 | H7 | 109.5° | 109.5° |
| N10 | C24 | H8 | 109.5° | 109.4° |
| N10 | C24 | H9 | 109.5° | 109.4° |
| C12 | C5 | C4 | 121.6° | 119.5° |
| C5 | C12 | C21 | 119.1° | 119.8° |
| C5 | C12 | H12 | 120.5° | 120.1° |
| C5 | C4 | C2 | 107.4° | 107.0° |
| C5 | C4 | C13 | 119.2° | 119.7° |
| C7 | C2 | C4 | 125.3° | 126.1° |
| C2 | C7 | N10 | 115.4° | 109.5° |
| C2 | C7 | H3 | 108.0° | 109.5° |
| C2 | C7 | H4 | 108.0° | 109.5° |
| C2 | C4 | C13 | 133.5° | 133.4° |
| C12 | C21 | C17 | 118.6° | 120.6° |
| C12 | C21 | H6 | 120.7° | 119.7° |
| C21 | C12 | H12 | 120.5° | 120.1° |
| C7 | N10 | C8 | 120.8° | 120.0° |
| N10 | C7 | H3 | 108.0° | 109.5° |
| N10 | C7 | H4 | 108.0° | 109.5° |
| C4 | C13 | C17 | 117.8° | 119.8° |
| C4 | C13 | H5 | 121.1° | 120.0° |
| N10 | C8 | O19 | 111.9° | 120.0° |
| N10 | C8 | O15 | 124.0° | 120.0° |
| C21 | C17 | C13 | 123.8° | 120.6° |
| C21 | C17 | F22 | 118.4° | 119.7° |
| C17 | C21 | H6 | 120.7° | 119.6° |
| C13 | C17 | F22 | 117.9° | 119.7° |
| C17 | C13 | H5 | 121.1° | 120.1° |
| O19 | C8 | O15 | 124.1° | 120.0° |
| C8 | O19 | C29 | 115.3° | 117.0° |
| O19 | C29 | C30 | 109.7° | 109.5° |
| O19 | C29 | H17 | 109.4° | 109.5° |
| O19 | C29 | H18 | 109.4° | 109.5° |
| C30 | C29 | H17 | 109.4° | 109.5° |
| C30 | C29 | H18 | 109.4° | 109.4° |
| C29 | C30 | H19 | 109.5° | 109.5° |
| C29 | C30 | H20 | 109.5° | 109.5° |
| C29 | C30 | H21 | 109.5° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H9 | 109.4° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.4° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.4° |
| H19 | C30 | H21 | 109.4° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C32 | C28 | H23 | 180.0° | 179.5° |
| C32 | C31 | C26 | H22 | 180.0° | 180.0° |
| C31 | C32 | C28 | C18 | 0.1° | 0.8° |
| C32 | C31 | C26 | C14 | 1.0° | 0.0° |
| C32 | C31 | C26 | H10 | 179.0° | 179.8° |
| C31 | C32 | C28 | H11 | 179.9° | 179.7° |
| C28 | C32 | C31 | C26 | 1.0° | 0.5° |
| C32 | C28 | C18 | H11 | 180.0° | 179.5° |
| C32 | C28 | C18 | C14 | 0.8° | 0.5° |
| C32 | C28 | C18 | C27 | 179.7° | 179.5° |
| C28 | C32 | C31 | H22 | 179.0° | 179.5° |
| C31 | C26 | C14 | H10 | 180.0° | 179.8° |
| C31 | C26 | C14 | C18 | 0.1° | 0.2° |
| C31 | C26 | C14 | C11 | 179.7° | 179.8° |
| C26 | C31 | C32 | H23 | 179.0° | 180.0° |
| C28 | C18 | C14 | C26 | 0.7° | 0.0° |
| C28 | C18 | C14 | C27 | 179.0° | 180.0° |
| C28 | C18 | C14 | C11 | 179.4° | 180.0° |
| C28 | C18 | C27 | C25 | 179.8° | 180.0° |
| C28 | C18 | C27 | H16 | 0.3° | 0.0° |
| C18 | C28 | C32 | H23 | 179.9° | 179.7° |
| C26 | C14 | C18 | C11 | 179.8° | 180.0° |
| C26 | C14 | C18 | C27 | 179.8° | 180.0° |
| C26 | C14 | C11 | C6 | 0.1° | 0.0° |
| C26 | C14 | C11 | C23 | 179.5° | 179.9° |
| C14 | C26 | C31 | H22 | 179.0° | 180.0° |
| C14 | C18 | C27 | C25 | 0.8° | 0.0° |
| C18 | C14 | C11 | C6 | 179.8° | 180.0° |
| C18 | C14 | C11 | C23 | 0.3° | 0.0° |
| C18 | C14 | C26 | H10 | 179.9° | 180.0° |
| C14 | C18 | C28 | H11 | 179.3° | 180.0° |
| C14 | C18 | C27 | H16 | 179.2° | 180.0° |
| C27 | C18 | C14 | C11 | 0.4° | 0.0° |
| C18 | C27 | C25 | H16 | 180.0° | 180.0° |
| C18 | C27 | C25 | C23 | 0.4° | 0.0° |
| C27 | C18 | C28 | H11 | 0.3° | 0.0° |
| C18 | C27 | C25 | H15 | 179.6° | 180.0° |
| C14 | C11 | C6 | C23 | 179.5° | 179.9° |
| C14 | C11 | C6 | N1 | 173.6° | 174.6° |
| C14 | C11 | C23 | C25 | 0.7° | 0.1° |
| C14 | C11 | C6 | H1 | 52.8° | 65.5° |
| C14 | C11 | C6 | H2 | 65.6° | 54.6° |
| C11 | C14 | C26 | H10 | 0.3° | 0.0° |
| C14 | C11 | C23 | H14 | 179.3° | 180.0° |
| O16 | C9 | O20 | C3 | 175.1° | 180.0° |
| O16 | C9 | C3 | N1 | 49.9° | 180.0° |
| O16 | C9 | C3 | C2 | 126.0° | 0.1° |
| O16 | C9 | O20 | H13 | 0.0° | 0.0° |
| C27 | C25 | C23 | C11 | 0.3° | 0.1° |
| C27 | C25 | C23 | H15 | 180.0° | 180.0° |
| C27 | C25 | C23 | H14 | 179.7° | 180.0° |
| C11 | C6 | N1 | H1 | 120.8° | 120.0° |
| C11 | C6 | N1 | H2 | 120.8° | 120.0° |
| C6 | C11 | C23 | C25 | 179.8° | 180.0° |
| C11 | C6 | N1 | C3 | 88.1° | 84.7° |
| C11 | C6 | N1 | C5 | 90.2° | 95.6° |
| C11 | C6 | H1 | H2 | 117.6° | 120.1° |
| C6 | C11 | C23 | H14 | 0.2° | 0.1° |
| C23 | C11 | C6 | N1 | 6.9° | 5.5° |
| C11 | C23 | C25 | H14 | 180.0° | 179.9° |
| C23 | C11 | C6 | H1 | 127.7° | 114.5° |
| C23 | C11 | C6 | H2 | 113.8° | 125.5° |
| C11 | C23 | C25 | H15 | 179.7° | 180.0° |
| C6 | N1 | C3 | C9 | 3.9° | 0.3° |
| C6 | N1 | C3 | C5 | 178.6° | 179.7° |
| C6 | N1 | C3 | C2 | 179.6° | 179.7° |
| C6 | N1 | C5 | C12 | 0.9° | 0.2° |
| C6 | N1 | C5 | C4 | 178.9° | 179.7° |
| N1 | C6 | H1 | H2 | 117.7° | 119.9° |
| O20 | C9 | C3 | N1 | 134.7° | 0.0° |
| O20 | C9 | C3 | C2 | 49.5° | 180.0° |
| C9 | C3 | N1 | C2 | 176.5° | 180.0° |
| C9 | C3 | N1 | C5 | 177.6° | 179.9° |
| C9 | C3 | C2 | C7 | 4.8° | 0.0° |
| C9 | C3 | C2 | C4 | 177.7° | 179.9° |
| C3 | C9 | O20 | H13 | 175.1° | 180.0° |
| C23 | C25 | C27 | H16 | 179.6° | 180.0° |
| C3 | N1 | C5 | C12 | 179.5° | 180.0° |
| C3 | N1 | C5 | C4 | 0.3° | 0.0° |
| N1 | C3 | C2 | C7 | 178.9° | 179.9° |
| N1 | C3 | C2 | C4 | 1.4° | 0.0° |
| C3 | N1 | C6 | H1 | 32.7° | 155.2° |
| C3 | N1 | C6 | H2 | 151.2° | 35.3° |
| C5 | N1 | C3 | C2 | 1.0° | 0.0° |
| N1 | C5 | C12 | C4 | 179.7° | 180.0° |
| N1 | C5 | C4 | C2 | 0.6° | 0.0° |
| N1 | C5 | C12 | C21 | 180.0° | 179.9° |
| N1 | C5 | C4 | C13 | 179.7° | 179.9° |
| C5 | N1 | C6 | H1 | 149.0° | 24.5° |
| C5 | N1 | C6 | H2 | 30.5° | 144.4° |
| N1 | C5 | C12 | H12 | 0.0° | 0.0° |
| C3 | C2 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C7 | C4 | 177.1° | 179.9° |
| C3 | C2 | C7 | N10 | 105.5° | 90.0° |
| C3 | C2 | C4 | C13 | 179.1° | 179.9° |
| C3 | C2 | C7 | H3 | 133.6° | 30.1° |
| C3 | C2 | C7 | H4 | 15.3° | 150.0° |
| C24 | N10 | C7 | C2 | 70.2° | 90.0° |
| C24 | N10 | C7 | C8 | 179.9° | 180.0° |
| C24 | N10 | C8 | O19 | 0.2° | 0.0° |
| C24 | N10 | C8 | O15 | 179.8° | 180.0° |
| C24 | N10 | C7 | H3 | 168.9° | 30.0° |
| C24 | N10 | C7 | H4 | 50.7° | 150.0° |
| N10 | C24 | H7 | H8 | 120.0° | 120.0° |
| N10 | C24 | H7 | H9 | 120.0° | 120.0° |
| N10 | C24 | H8 | H9 | 120.0° | 119.9° |
| C12 | C5 | C4 | C2 | 179.6° | 179.9° |
| C5 | C12 | C21 | H12 | 180.0° | 179.9° |
| C12 | C5 | C4 | C13 | 0.1° | 0.0° |
| C5 | C12 | C21 | C17 | 0.2° | 0.0° |
| C5 | C12 | C21 | H6 | 179.8° | 179.9° |
| C5 | C4 | C2 | C7 | 178.8° | 179.9° |
| C5 | C4 | C2 | C13 | 179.7° | 179.9° |
| C4 | C5 | C12 | C21 | 0.3° | 0.0° |
| C5 | C4 | C13 | C17 | 0.5° | 0.0° |
| C5 | C4 | C13 | H5 | 179.5° | 180.0° |
| C4 | C5 | C12 | H12 | 179.7° | 179.9° |
| C2 | C7 | N10 | H3 | 120.9° | 120.1° |
| C2 | C7 | N10 | H4 | 120.9° | 120.0° |
| C7 | C2 | C4 | C13 | 1.5° | 0.2° |
| C2 | C7 | N10 | C8 | 109.8° | 90.0° |
| C2 | C7 | H3 | H4 | 117.3° | 120.0° |
| C4 | C2 | C7 | N10 | 77.4° | 89.9° |
| C2 | C4 | C13 | C17 | 179.1° | 179.9° |
| C4 | C2 | C7 | H3 | 43.5° | 150.1° |
| C4 | C2 | C7 | H4 | 161.8° | 30.1° |
| C2 | C4 | C13 | H5 | 0.9° | 0.1° |
| C12 | C21 | C17 | H6 | 180.0° | 179.9° |
| C12 | C21 | C17 | C13 | 0.2° | 0.0° |
| C12 | C21 | C17 | F22 | 179.4° | 180.0° |
| C7 | N10 | C8 | O19 | 179.8° | 179.9° |
| C7 | N10 | C8 | O15 | 0.2° | 0.0° |
| N10 | C7 | H3 | H4 | 117.3° | 119.9° |
| C7 | N10 | C24 | H7 | 180.0° | 90.0° |
| C7 | N10 | C24 | H8 | 60.0° | 149.9° |
| C7 | N10 | C24 | H9 | 60.0° | 30.0° |
| C4 | C13 | C17 | C21 | 0.6° | 0.0° |
| C4 | C13 | C17 | H5 | 180.0° | 179.9° |
| C4 | C13 | C17 | F22 | 179.0° | 180.0° |
| N10 | C8 | O19 | O15 | 179.6° | 179.9° |
| N10 | C8 | O19 | C29 | 180.0° | 180.0° |
| C8 | N10 | C7 | H3 | 11.1° | 150.0° |
| C8 | N10 | C7 | H4 | 129.4° | 30.1° |
| C8 | N10 | C24 | H7 | 0.1° | 90.0° |
| C8 | N10 | C24 | H8 | 120.1° | 30.1° |
| C8 | N10 | C24 | H9 | 119.9° | 150.0° |
| C21 | C17 | C13 | F22 | 179.6° | 180.0° |
| C21 | C17 | C13 | H5 | 179.4° | 180.0° |
| C17 | C21 | C12 | H12 | 179.7° | 179.9° |
| C13 | C17 | C21 | H6 | 179.8° | 180.0° |
| C8 | O19 | C29 | C30 | 163.9° | 180.0° |
| C8 | O19 | C29 | H17 | 76.0° | 60.0° |
| C8 | O19 | C29 | H18 | 43.9° | 60.1° |
| O15 | C8 | O19 | C29 | 0.4° | 0.1° |
| O19 | C29 | C30 | H17 | 120.1° | 120.1° |
| O19 | C29 | C30 | H18 | 120.0° | 120.0° |
| O19 | C29 | H17 | H18 | 119.9° | 120.0° |
| O19 | C29 | C30 | H19 | 180.0° | 60.0° |
| O19 | C29 | C30 | H20 | 60.0° | 60.0° |
| O19 | C29 | C30 | H21 | 60.0° | 180.0° |
| F22 | C17 | C13 | H5 | 1.0° | 0.0° |
| F22 | C17 | C21 | H6 | 0.6° | 0.1° |
| C30 | C29 | H17 | H18 | 119.9° | 120.0° |
| C29 | C30 | H19 | H20 | 120.0° | 120.0° |
| C29 | C30 | H19 | H21 | 120.0° | 120.0° |
| C29 | C30 | H20 | H21 | 120.0° | 120.0° |
| H6 | C21 | C12 | H12 | 0.2° | 0.1° |
| H7 | C24 | H8 | H9 | 120.0° | 120.1° |
| H10 | C26 | C31 | H22 | 1.1° | 0.2° |
| H11 | C28 | C32 | H23 | 0.1° | 0.2° |
| H14 | C23 | C25 | H15 | 0.3° | 0.0° |
| H15 | C25 | C27 | H16 | 0.4° | 0.0° |
| H17 | C29 | C30 | H19 | 60.0° | 180.0° |
| H17 | C29 | C30 | H20 | 179.9° | 60.1° |
| H17 | C29 | C30 | H21 | 60.0° | 59.9° |
| H18 | C29 | C30 | H19 | 60.0° | 60.0° |
| H18 | C29 | C30 | H20 | 60.0° | 179.9° |
| H18 | C29 | C30 | H21 | 179.9° | 60.1° |
| H19 | C30 | H20 | H21 | 120.0° | 119.9° |
| H22 | C31 | C32 | H23 | 1.0° | 0.0° |
