A1A7M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C16 | sing | 1.35Å | 1.36Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| F2 | C18 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| O3 | C1 | doub | 1.21Å | 1.25Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C3 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | O2 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C9 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C16 | C17 | 119.9° | 120.0° |
| F1 | C16 | C15 | 120.5° | 120.0° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C16 | C17 | H15 | 119.6° | 120.1° |
| C17 | C18 | F2 | 118.9° | 120.0° |
| C17 | C18 | C13 | 120.2° | 120.0° |
| C18 | C17 | H15 | 119.7° | 120.0° |
| F2 | C18 | C13 | 120.9° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H14 | 120.1° | 120.0° |
| C18 | C13 | C14 | 118.7° | 120.1° |
| C18 | C13 | C3 | 121.4° | 120.0° |
| O3 | C1 | C2 | 116.8° | 120.0° |
| O3 | C1 | O1 | 125.2° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C15 | C14 | H13 | 119.5° | 120.0° |
| C14 | C15 | H14 | 120.1° | 119.9° |
| C1 | C2 | C3 | 117.9° | 109.5° |
| C2 | C1 | O1 | 118.0° | 120.0° |
| C1 | C2 | H3 | 107.4° | 109.4° |
| C1 | C2 | H2 | 107.3° | 109.5° |
| C2 | C3 | C13 | 115.5° | 109.5° |
| C2 | C3 | N1 | 112.0° | 109.5° |
| C2 | C3 | H1 | 106.5° | 109.5° |
| C3 | C2 | H3 | 107.3° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| C14 | C13 | C3 | 119.9° | 120.0° |
| C13 | C14 | H13 | 119.5° | 120.0° |
| C13 | C3 | N1 | 107.9° | 109.5° |
| C13 | C3 | H1 | 106.8° | 109.5° |
| C1 | O1 | H16 | 109.5° | 117.0° |
| C3 | N1 | C4 | 124.0° | 120.0° |
| N1 | C3 | H1 | 107.7° | 109.4° |
| C3 | N1 | H4 | 118.0° | 119.9° |
| N1 | C4 | O2 | 123.2° | 120.0° |
| N1 | C4 | C5 | 116.1° | 120.0° |
| C4 | N1 | H4 | 118.0° | 120.0° |
| C11 | C10 | C9 | 104.6° | 105.2° |
| C10 | C11 | C12 | 107.2° | 102.4° |
| C11 | C10 | H7 | 110.7° | 110.3° |
| C11 | C10 | H8 | 110.7° | 110.3° |
| C10 | C11 | H9 | 110.0° | 110.8° |
| C10 | C11 | H10 | 110.0° | 110.8° |
| C10 | C9 | C5 | 129.9° | 131.6° |
| C10 | C9 | C8 | 110.1° | 109.9° |
| C9 | C10 | H7 | 110.6° | 110.3° |
| C9 | C10 | H8 | 110.7° | 110.3° |
| O2 | C4 | C5 | 120.7° | 119.9° |
| C4 | C5 | C9 | 122.6° | 120.6° |
| C4 | C5 | C6 | 121.3° | 120.6° |
| C11 | C12 | C8 | 103.8° | 105.2° |
| C11 | C12 | H11 | 110.9° | 110.3° |
| C11 | C12 | H12 | 110.9° | 110.4° |
| C12 | C11 | H9 | 110.1° | 110.8° |
| C12 | C11 | H10 | 110.0° | 110.8° |
| C5 | C9 | C8 | 120.0° | 118.5° |
| C9 | C5 | C6 | 116.0° | 118.8° |
| C9 | C8 | C12 | 112.5° | 109.7° |
| C9 | C8 | C7 | 120.1° | 119.1° |
| C5 | C6 | N2 | 123.4° | 120.5° |
| C5 | C6 | H5 | 118.3° | 119.8° |
| C12 | C8 | C7 | 127.4° | 131.2° |
| C8 | C12 | H11 | 110.9° | 110.3° |
| C8 | C12 | H12 | 110.9° | 110.3° |
| C8 | C7 | N2 | 120.7° | 121.1° |
| C8 | C7 | H6 | 119.6° | 119.4° |
| C6 | N2 | C7 | 119.7° | 122.0° |
| N2 | C6 | H5 | 118.3° | 119.7° |
| N2 | C7 | H6 | 119.6° | 119.5° |
| H11 | C12 | H12 | 109.5° | 110.3° |
| H7 | C10 | H8 | 109.5° | 110.3° |
| H9 | C11 | H10 | 109.4° | 110.9° |
| H3 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C16 | C17 | C15 | 179.9° | 179.6° |
| F1 | C16 | C17 | C18 | 179.8° | 179.9° |
| F1 | C16 | C15 | C14 | 179.9° | 179.7° |
| F1 | C16 | C17 | H15 | 0.2° | 0.3° |
| F1 | C16 | C15 | H14 | 0.1° | 0.3° |
| C16 | C17 | C18 | H15 | 180.0° | 179.7° |
| C16 | C17 | C18 | F2 | 179.9° | 179.9° |
| C16 | C17 | C18 | C13 | 0.3° | 0.2° |
| C17 | C16 | C15 | C14 | 0.2° | 0.1° |
| C17 | C16 | C15 | H14 | 179.8° | 180.0° |
| C17 | C18 | F2 | C13 | 179.5° | 179.8° |
| C18 | C17 | C16 | C15 | 0.0° | 0.3° |
| C17 | C18 | C13 | C14 | 0.4° | 0.1° |
| C17 | C18 | C13 | C3 | 179.7° | 180.0° |
| F2 | C18 | C13 | C14 | 180.0° | 179.7° |
| F2 | C18 | C13 | C3 | 0.8° | 0.1° |
| F2 | C18 | C17 | H15 | 0.1° | 0.2° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C16 | C15 | C14 | H13 | 179.9° | 179.9° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.4° |
| C18 | C13 | C3 | C2 | 65.4° | 84.9° |
| C18 | C13 | C14 | C3 | 179.3° | 179.9° |
| C18 | C13 | C3 | N1 | 168.4° | 155.0° |
| C18 | C13 | C3 | H1 | 52.8° | 35.1° |
| C18 | C13 | C14 | H13 | 179.8° | 180.0° |
| C13 | C18 | C17 | H15 | 179.6° | 179.9° |
| O3 | C1 | C2 | O1 | 179.6° | 180.0° |
| O3 | C1 | C2 | C3 | 170.9° | 5.7° |
| O3 | C1 | C2 | H3 | 67.9° | 114.3° |
| O3 | C1 | C2 | H2 | 49.7° | 125.8° |
| O3 | C1 | O1 | H16 | 0.0° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C15 | C14 | C13 | C3 | 179.4° | 179.8° |
| C1 | C2 | C3 | H3 | 121.2° | 120.0° |
| C1 | C2 | C3 | H2 | 121.2° | 120.0° |
| C1 | C2 | C3 | C13 | 97.8° | 174.5° |
| C1 | C2 | C3 | N1 | 26.3° | 65.5° |
| C1 | C2 | C3 | H1 | 143.8° | 54.5° |
| C1 | C2 | H3 | H2 | 116.2° | 120.0° |
| C2 | C1 | O1 | H16 | 179.6° | 180.0° |
| C2 | C3 | C13 | C14 | 115.3° | 94.9° |
| C2 | C3 | C13 | N1 | 126.2° | 120.0° |
| C2 | C3 | C13 | H1 | 118.3° | 120.0° |
| C3 | C2 | C1 | O1 | 8.7° | 174.3° |
| C2 | C3 | N1 | H1 | 116.8° | 120.0° |
| C2 | C3 | N1 | C4 | 151.7° | 153.4° |
| C3 | C2 | H3 | H2 | 116.2° | 120.0° |
| C2 | C3 | N1 | H4 | 28.3° | 26.6° |
| C14 | C13 | C3 | N1 | 10.9° | 25.1° |
| C14 | C13 | C3 | H1 | 126.4° | 145.1° |
| C13 | C14 | C15 | H14 | 179.9° | 179.7° |
| C13 | C3 | N1 | H1 | 115.0° | 120.0° |
| C13 | C3 | N1 | C4 | 80.1° | 86.5° |
| C3 | C13 | C14 | H13 | 0.6° | 0.1° |
| C13 | C3 | C2 | H3 | 23.5° | 54.5° |
| C13 | C3 | C2 | H2 | 141.0° | 65.5° |
| C13 | C3 | N1 | H4 | 99.9° | 93.5° |
| O1 | C1 | C2 | H3 | 112.5° | 65.7° |
| O1 | C1 | C2 | H2 | 129.9° | 54.3° |
| C3 | N1 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C4 | O2 | 0.7° | 5.2° |
| C3 | N1 | C4 | C5 | 178.4° | 174.9° |
| N1 | C3 | C2 | H3 | 147.5° | 174.5° |
| N1 | C3 | C2 | H2 | 94.9° | 54.5° |
| N1 | C4 | O2 | C5 | 179.1° | 180.0° |
| N1 | C4 | C5 | C9 | 44.2° | 180.0° |
| N1 | C4 | C5 | C6 | 137.6° | 0.1° |
| C4 | N1 | C3 | H1 | 34.8° | 33.5° |
| C11 | C10 | C9 | H7 | 119.2° | 118.9° |
| C11 | C10 | C9 | H8 | 119.2° | 118.9° |
| C10 | C11 | C12 | H9 | 119.7° | 118.2° |
| C10 | C11 | C12 | H10 | 119.6° | 118.2° |
| C11 | C10 | C9 | C5 | 171.5° | 163.0° |
| C11 | C10 | C9 | C8 | 8.4° | 17.0° |
| C10 | C11 | C12 | C8 | 12.8° | 26.1° |
| C10 | C11 | C12 | H11 | 131.9° | 92.8° |
| C10 | C11 | C12 | H12 | 106.3° | 145.1° |
| C11 | C10 | H7 | H8 | 122.2° | 122.1° |
| C10 | C11 | H9 | H10 | 121.0° | 123.6° |
| C10 | C9 | C5 | C4 | 1.1° | 0.1° |
| C9 | C10 | C11 | C12 | 13.1° | 26.1° |
| C10 | C9 | C5 | C8 | 179.9° | 180.0° |
| C10 | C9 | C5 | C6 | 179.4° | 180.0° |
| C10 | C9 | C8 | C12 | 0.3° | 0.0° |
| C10 | C9 | C8 | C7 | 179.7° | 180.0° |
| C9 | C10 | H7 | H8 | 122.2° | 122.1° |
| C9 | C10 | C11 | H9 | 106.6° | 92.1° |
| C9 | C10 | C11 | H10 | 132.7° | 144.3° |
| O2 | C4 | C5 | C9 | 134.9° | 0.0° |
| O2 | C4 | C5 | C6 | 43.3° | 179.9° |
| O2 | C4 | N1 | H4 | 179.3° | 174.8° |
| C4 | C5 | C9 | C6 | 178.3° | 179.9° |
| C4 | C5 | C9 | C8 | 179.0° | 179.9° |
| C4 | C5 | C6 | N2 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 0.9° | 0.1° |
| C5 | C4 | N1 | H4 | 1.6° | 5.1° |
| C11 | C12 | C8 | C9 | 7.9° | 17.0° |
| C11 | C12 | C8 | H11 | 119.1° | 118.9° |
| C11 | C12 | C8 | H12 | 119.1° | 119.0° |
| C11 | C12 | C8 | C7 | 172.1° | 162.9° |
| C11 | C12 | H11 | H12 | 122.6° | 122.1° |
| C12 | C11 | C10 | H7 | 106.2° | 92.8° |
| C12 | C11 | C10 | H8 | 132.3° | 145.0° |
| C12 | C11 | H9 | H10 | 121.0° | 123.5° |
| C5 | C9 | C8 | C12 | 179.7° | 180.0° |
| C5 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C5 | C6 | N2 | 0.7° | 0.1° |
| C9 | C5 | C6 | H5 | 179.3° | 180.0° |
| C5 | C9 | C10 | H7 | 69.3° | 78.1° |
| C5 | C9 | C10 | H8 | 52.3° | 44.0° |
| C8 | C9 | C5 | C6 | 0.7° | 0.0° |
| C9 | C8 | C12 | C7 | 180.0° | 180.0° |
| C9 | C8 | C7 | N2 | 0.0° | 0.0° |
| C9 | C8 | C12 | H11 | 127.0° | 101.9° |
| C9 | C8 | C12 | H12 | 111.1° | 136.0° |
| C8 | C9 | C10 | H7 | 110.8° | 101.9° |
| C8 | C9 | C10 | H8 | 127.7° | 136.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | H5 | 180.0° | 179.9° |
| C5 | C6 | N2 | C7 | 0.4° | 0.1° |
| C12 | C8 | C7 | N2 | 180.0° | 180.0° |
| C8 | C12 | H11 | H12 | 122.7° | 122.1° |
| C8 | C12 | C11 | H9 | 106.9° | 92.1° |
| C8 | C12 | C11 | H10 | 132.4° | 144.3° |
| C12 | C8 | C7 | H6 | 0.0° | 0.1° |
| C8 | C7 | N2 | C6 | 0.0° | 0.0° |
| C8 | C7 | N2 | H6 | 180.0° | 180.0° |
| C7 | C8 | C12 | H11 | 53.0° | 78.2° |
| C7 | C8 | C12 | H12 | 68.8° | 43.9° |
| C6 | N2 | C7 | H6 | 180.0° | 179.9° |
| C7 | N2 | C6 | H5 | 179.6° | 180.0° |
| H1 | C3 | C2 | H3 | 94.9° | 65.5° |
| H1 | C3 | C2 | H2 | 22.6° | 174.5° |
| H1 | C3 | N1 | H4 | 145.2° | 146.5° |
| H11 | C12 | C11 | H9 | 12.3° | 149.0° |
| H11 | C12 | C11 | H10 | 108.4° | 25.4° |
| H12 | C12 | C11 | H9 | 134.0° | 26.9° |
| H12 | C12 | C11 | H10 | 13.3° | 96.7° |
| H13 | C14 | C15 | H14 | 0.1° | 0.0° |
| H7 | C10 | C11 | H9 | 134.2° | 149.0° |
| H7 | C10 | C11 | H10 | 13.5° | 25.4° |
| H8 | C10 | C11 | H9 | 12.6° | 26.8° |
| H8 | C10 | C11 | H10 | 108.1° | 96.8° |
