A1AW8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | C6 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | N1 | sing | 1.34Å | 1.41Å | |
| N1 | C5 | sing | 1.34Å | 1.41Å | |
| N1 | C7 | sing | 1.40Å | 1.46Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | F2 | sing | 1.35Å | 1.36Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.5° | 109.6° |
| C1 | C2 | C6 | 111.0° | 109.6° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H2 | 107.3° | 109.7° |
| C3 | C2 | C6 | 111.4° | 108.5° |
| C2 | C3 | C4 | 111.9° | 109.2° |
| C3 | C2 | H2 | 107.7° | 109.6° |
| C2 | C3 | H33 | 108.9° | 109.5° |
| C2 | C3 | H32 | 108.9° | 109.5° |
| C2 | C6 | C5 | 112.2° | 109.2° |
| C6 | C2 | H2 | 107.7° | 109.8° |
| C2 | C6 | H62 | 108.8° | 109.6° |
| C2 | C6 | H63 | 108.8° | 109.5° |
| C3 | C4 | O1 | 122.6° | 119.4° |
| C3 | C4 | N1 | 116.9° | 121.3° |
| C4 | C3 | H33 | 108.9° | 109.5° |
| C4 | C3 | H32 | 108.8° | 109.6° |
| O1 | C4 | N1 | 120.5° | 119.4° |
| C4 | N1 | C5 | 124.8° | 122.6° |
| C4 | N1 | C7 | 118.1° | 118.7° |
| C5 | N1 | C7 | 117.0° | 118.8° |
| N1 | C5 | O2 | 120.6° | 119.3° |
| N1 | C5 | C6 | 116.8° | 121.3° |
| N1 | C7 | C8 | 122.1° | 120.0° |
| N1 | C7 | C12 | 121.9° | 120.1° |
| O2 | C5 | C6 | 122.6° | 119.4° |
| C5 | C6 | H62 | 108.8° | 109.6° |
| C5 | C6 | H63 | 108.8° | 109.5° |
| C8 | C7 | C12 | 116.0° | 119.9° |
| C7 | C8 | C9 | 122.1° | 120.0° |
| C7 | C8 | H8 | 118.9° | 120.0° |
| C7 | C12 | C11 | 124.1° | 119.9° |
| C7 | C12 | F2 | 118.2° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.1° |
| C9 | C8 | H8 | 119.0° | 120.0° |
| C8 | C9 | H9 | 120.8° | 120.0° |
| C9 | C10 | F1 | 119.0° | 119.9° |
| C9 | C10 | C11 | 122.6° | 120.1° |
| C10 | C9 | H9 | 120.8° | 119.9° |
| F1 | C10 | C11 | 118.4° | 120.0° |
| C10 | C11 | C12 | 116.8° | 120.0° |
| C10 | C11 | H11 | 121.6° | 120.0° |
| C11 | C12 | F2 | 117.8° | 120.0° |
| C12 | C11 | H11 | 121.6° | 120.0° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C1 | H13 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C6 | 124.6° | 119.7° |
| C1 | C2 | C3 | H2 | 117.5° | 120.4° |
| C1 | C2 | C6 | H2 | 117.2° | 120.5° |
| C1 | C2 | C3 | C4 | 180.0° | 175.3° |
| C1 | C2 | C6 | C5 | 179.7° | 175.3° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H14 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 59.6° | 64.7° |
| C1 | C2 | C3 | H32 | 59.7° | 55.4° |
| C1 | C2 | C6 | H62 | 59.9° | 55.4° |
| C1 | C2 | C6 | H63 | 59.3° | 64.8° |
| C3 | C2 | C6 | H2 | 117.9° | 119.8° |
| C2 | C3 | C4 | H33 | 120.4° | 119.9° |
| C2 | C3 | C4 | H32 | 120.4° | 119.9° |
| C2 | C3 | C4 | O1 | 151.8° | 150.8° |
| C2 | C3 | C4 | N1 | 27.4° | 29.2° |
| C3 | C2 | C6 | C5 | 55.4° | 55.6° |
| C3 | C2 | C1 | H12 | 180.0° | 60.0° |
| C3 | C2 | C1 | H14 | 60.0° | 180.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C2 | C3 | H33 | H32 | 118.9° | 120.1° |
| C3 | C2 | C6 | H62 | 65.0° | 64.4° |
| C3 | C2 | C6 | H63 | 175.8° | 175.5° |
| C6 | C2 | C3 | C4 | 55.4° | 55.6° |
| C2 | C6 | C5 | N1 | 27.0° | 29.2° |
| C2 | C6 | C5 | O2 | 152.0° | 150.9° |
| C2 | C6 | C5 | H62 | 120.4° | 120.0° |
| C2 | C6 | C5 | H63 | 120.4° | 119.9° |
| C6 | C2 | C1 | H12 | 55.2° | 179.0° |
| C6 | C2 | C1 | H14 | 64.8° | 61.0° |
| C6 | C2 | C1 | H13 | 175.2° | 59.1° |
| C6 | C2 | C3 | H33 | 175.8° | 175.5° |
| C6 | C2 | C3 | H32 | 64.9° | 64.3° |
| C2 | C6 | H62 | H63 | 118.8° | 120.1° |
| C3 | C4 | O1 | N1 | 179.1° | 180.0° |
| C3 | C4 | N1 | C5 | 0.9° | 0.6° |
| C3 | C4 | N1 | C7 | 177.0° | 179.5° |
| C4 | C3 | C2 | H2 | 62.5° | 64.2° |
| C4 | C3 | H33 | H32 | 118.9° | 120.2° |
| O1 | C4 | N1 | C5 | 180.0° | 179.4° |
| O1 | C4 | N1 | C7 | 2.2° | 0.5° |
| O1 | C4 | C3 | H33 | 31.4° | 31.0° |
| O1 | C4 | C3 | H32 | 87.8° | 89.2° |
| C4 | N1 | C5 | C7 | 177.8° | 179.9° |
| C4 | N1 | C5 | O2 | 179.9° | 179.5° |
| C4 | N1 | C5 | C6 | 1.1° | 0.6° |
| C4 | N1 | C7 | C8 | 74.3° | 90.0° |
| C4 | N1 | C7 | C12 | 105.6° | 89.7° |
| N1 | C4 | C3 | H33 | 147.7° | 149.0° |
| N1 | C4 | C3 | H32 | 93.0° | 90.8° |
| N1 | C5 | O2 | C6 | 179.0° | 179.9° |
| C5 | N1 | C7 | C8 | 107.7° | 90.1° |
| C5 | N1 | C7 | C12 | 72.4° | 90.2° |
| N1 | C5 | C6 | H62 | 93.3° | 90.8° |
| N1 | C5 | C6 | H63 | 147.4° | 149.0° |
| C7 | N1 | C5 | O2 | 2.3° | 0.4° |
| C7 | N1 | C5 | C6 | 176.8° | 179.5° |
| N1 | C7 | C8 | C12 | 179.9° | 179.8° |
| N1 | C7 | C8 | C9 | 180.0° | 179.8° |
| N1 | C7 | C12 | C11 | 179.9° | 179.7° |
| N1 | C7 | C12 | F2 | 0.1° | 0.2° |
| N1 | C7 | C8 | H8 | 0.0° | 0.3° |
| O2 | C5 | C6 | H62 | 87.6° | 89.1° |
| O2 | C5 | C6 | H63 | 31.6° | 31.1° |
| C5 | C6 | C2 | H2 | 62.6° | 64.1° |
| C5 | C6 | H62 | H63 | 118.8° | 120.2° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 0.2° | 0.1° |
| C8 | C7 | C12 | F2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.1° |
| C7 | C12 | C11 | F2 | 179.8° | 179.9° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C10 | F1 | C11 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| F1 | C10 | C11 | C12 | 180.0° | 180.0° |
| F1 | C10 | C11 | H11 | 0.0° | 0.0° |
| F1 | C10 | C9 | H9 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | F2 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| F2 | C12 | C11 | H11 | 0.1° | 0.0° |
| H12 | C1 | H14 | H13 | 120.0° | 120.0° |
| H12 | C1 | C2 | H2 | 62.3° | 60.4° |
| H14 | C1 | C2 | H2 | 177.7° | 59.7° |
| H13 | C1 | C2 | H2 | 57.7° | 179.7° |
| H2 | C2 | C3 | H33 | 57.9° | 55.7° |
| H2 | C2 | C3 | H32 | 177.2° | 175.8° |
| H2 | C2 | C6 | H62 | 177.1° | 175.9° |
| H2 | C2 | C6 | H63 | 57.9° | 55.8° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
