A1BFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.39Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.49Å | |
| C9 | C10 | sing | 1.55Å | 1.47Å | |
| C10 | O1 | sing | 1.44Å | 1.42Å | |
| C2 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | O1 | sing | 1.44Å | 1.41Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 124.8° | 120.1° |
| N1 | C1 | C7 | 114.5° | 109.5° |
| C1 | N1 | H3 | 105.5° | 120.0° |
| N1 | C1 | H1 | 108.2° | 109.4° |
| N1 | C1 | H2 | 108.2° | 109.5° |
| N1 | C2 | C3 | 121.1° | 120.9° |
| N1 | C2 | C6 | 121.9° | 120.9° |
| C2 | N1 | H3 | 105.5° | 120.0° |
| C2 | C3 | C4 | 118.9° | 119.1° |
| C3 | C2 | C6 | 116.9° | 118.2° |
| C2 | C3 | H4 | 120.5° | 120.4° |
| C3 | C4 | N2 | 124.4° | 120.8° |
| C3 | C4 | H5 | 117.8° | 119.6° |
| C4 | C3 | H4 | 120.5° | 120.5° |
| C4 | N2 | C5 | 116.3° | 122.0° |
| N2 | C4 | H5 | 117.8° | 119.6° |
| N2 | C5 | C6 | 124.7° | 120.8° |
| N2 | C5 | H6 | 117.6° | 119.6° |
| C5 | C6 | C2 | 118.7° | 119.1° |
| C6 | C5 | H6 | 117.7° | 119.6° |
| C5 | C6 | H7 | 120.6° | 120.5° |
| C1 | C7 | C8 | 116.7° | 109.9° |
| C1 | C7 | O1 | 108.5° | 109.8° |
| C1 | C7 | H8 | 107.8° | 110.0° |
| C7 | C1 | H1 | 108.2° | 109.4° |
| C7 | C1 | H2 | 108.2° | 109.5° |
| C7 | C8 | C9 | 104.6° | 104.2° |
| C8 | C7 | O1 | 106.7° | 107.3° |
| C8 | C7 | H8 | 107.8° | 109.9° |
| C7 | C8 | H10 | 110.7° | 110.5° |
| C7 | C8 | H9 | 110.7° | 110.5° |
| C8 | C9 | C10 | 102.1° | 102.1° |
| C9 | C8 | H10 | 110.7° | 110.5° |
| C9 | C8 | H9 | 110.7° | 110.5° |
| C8 | C9 | H12 | 111.3° | 110.9° |
| C8 | C9 | H11 | 111.3° | 110.9° |
| C9 | C10 | O1 | 106.6° | 103.5° |
| C9 | C10 | H14 | 110.2° | 110.6° |
| C9 | C10 | H13 | 110.2° | 110.7° |
| C10 | C9 | H12 | 111.3° | 110.9° |
| C10 | C9 | H11 | 111.3° | 110.9° |
| C10 | O1 | C7 | 108.7° | 107.0° |
| O1 | C10 | H14 | 110.2° | 110.7° |
| O1 | C10 | H13 | 110.2° | 110.6° |
| C2 | C6 | H7 | 120.6° | 120.4° |
| O1 | C7 | H8 | 109.3° | 109.9° |
| H10 | C8 | H9 | 109.5° | 110.6° |
| H14 | C10 | H13 | 109.5° | 110.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H3 | 122.1° | 179.8° |
| C1 | N1 | C2 | C3 | 173.1° | 179.8° |
| N1 | C1 | C7 | H1 | 120.7° | 119.9° |
| N1 | C1 | C7 | H2 | 120.7° | 120.0° |
| N1 | C1 | C7 | C8 | 55.9° | 180.0° |
| C1 | N1 | C2 | C6 | 5.6° | 0.7° |
| N1 | C1 | C7 | O1 | 64.5° | 62.2° |
| N1 | C1 | C7 | H8 | 177.3° | 58.8° |
| N1 | C1 | H1 | H2 | 117.7° | 120.0° |
| N1 | C2 | C3 | C6 | 178.8° | 179.5° |
| N1 | C2 | C3 | C4 | 179.7° | 180.0° |
| N1 | C2 | C6 | C5 | 179.8° | 179.7° |
| C2 | N1 | C1 | C7 | 94.2° | 180.0° |
| N1 | C2 | C6 | H7 | 0.2° | 0.2° |
| C2 | N1 | C1 | H1 | 145.1° | 60.0° |
| C2 | N1 | C1 | H2 | 26.5° | 59.9° |
| N1 | C2 | C3 | H4 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N2 | 0.6° | 0.0° |
| C3 | C2 | C6 | C5 | 1.0° | 0.8° |
| C3 | C2 | N1 | H3 | 64.8° | 0.1° |
| C2 | C3 | C4 | H5 | 179.4° | 179.7° |
| C3 | C2 | C6 | H7 | 179.0° | 179.3° |
| C3 | C4 | N2 | H5 | 180.0° | 179.6° |
| C3 | C4 | N2 | C5 | 0.4° | 0.3° |
| C4 | C3 | C2 | C6 | 0.9° | 0.5° |
| C4 | N2 | C5 | C6 | 0.6° | 0.1° |
| C4 | N2 | C5 | H6 | 179.4° | 179.4° |
| N2 | C4 | C3 | H4 | 179.4° | 179.9° |
| N2 | C5 | C6 | H6 | 180.0° | 179.5° |
| N2 | C5 | C6 | C2 | 0.9° | 0.5° |
| C5 | N2 | C4 | H5 | 179.6° | 180.0° |
| N2 | C5 | C6 | H7 | 179.1° | 179.6° |
| C5 | C6 | C2 | H7 | 180.0° | 179.9° |
| C1 | C7 | C8 | O1 | 121.4° | 119.4° |
| C1 | C7 | C8 | H8 | 121.4° | 121.2° |
| C1 | C7 | C8 | C9 | 135.4° | 121.4° |
| C1 | C7 | O1 | C10 | 119.2° | 146.0° |
| C1 | C7 | O1 | H8 | 117.2° | 121.1° |
| C7 | C1 | N1 | H3 | 143.7° | 0.2° |
| C1 | C7 | C8 | H10 | 105.4° | 119.9° |
| C1 | C7 | C8 | H9 | 16.2° | 2.7° |
| C7 | C1 | H1 | H2 | 117.7° | 120.0° |
| C7 | C8 | C9 | H10 | 119.2° | 118.6° |
| C7 | C8 | C9 | H9 | 119.2° | 118.7° |
| C7 | C8 | C9 | C10 | 28.6° | 20.9° |
| C8 | C7 | O1 | C10 | 7.3° | 26.6° |
| C8 | C7 | O1 | H8 | 116.3° | 119.4° |
| C7 | C8 | H10 | H9 | 122.2° | 122.6° |
| C8 | C7 | C1 | H1 | 176.7° | 60.1° |
| C8 | C7 | C1 | H2 | 64.8° | 60.0° |
| C7 | C8 | C9 | H12 | 90.3° | 139.1° |
| C7 | C8 | C9 | H11 | 147.4° | 97.3° |
| C8 | C9 | C10 | H12 | 118.8° | 118.2° |
| C8 | C9 | C10 | H11 | 118.8° | 118.2° |
| C8 | C9 | C10 | O1 | 33.9° | 37.0° |
| C9 | C8 | C7 | O1 | 14.0° | 2.1° |
| C9 | C8 | C7 | H8 | 103.3° | 117.4° |
| C9 | C8 | H10 | H9 | 122.2° | 122.7° |
| C8 | C9 | C10 | H14 | 153.4° | 81.5° |
| C8 | C9 | C10 | H13 | 85.6° | 155.5° |
| C8 | C9 | H12 | H11 | 123.4° | 123.7° |
| C9 | C10 | O1 | H14 | 119.6° | 118.5° |
| C9 | C10 | O1 | H13 | 119.5° | 118.6° |
| C9 | C10 | O1 | C7 | 26.3° | 40.1° |
| C10 | C9 | C8 | H10 | 147.8° | 97.8° |
| C10 | C9 | C8 | H9 | 90.6° | 139.5° |
| C9 | C10 | H14 | H13 | 121.3° | 123.0° |
| C10 | C9 | H12 | H11 | 123.4° | 123.6° |
| C10 | O1 | C7 | H8 | 123.6° | 92.9° |
| O1 | C10 | H14 | H13 | 121.3° | 122.9° |
| O1 | C10 | C9 | H12 | 84.9° | 155.3° |
| O1 | C10 | C9 | H11 | 152.7° | 81.2° |
| C6 | C2 | N1 | H3 | 116.4° | 179.5° |
| C2 | C6 | C5 | H6 | 179.1° | 180.0° |
| C6 | C2 | C3 | H4 | 179.1° | 179.5° |
| O1 | C7 | C8 | H10 | 133.2° | 120.7° |
| O1 | C7 | C8 | H9 | 105.2° | 116.6° |
| C7 | O1 | C10 | H14 | 145.9° | 78.4° |
| C7 | O1 | C10 | H13 | 93.2° | 158.7° |
| O1 | C7 | C1 | H1 | 56.2° | 177.8° |
| O1 | C7 | C1 | H2 | 174.8° | 57.8° |
| H3 | N1 | C1 | H1 | 23.0° | 119.8° |
| H3 | N1 | C1 | H2 | 95.6° | 120.2° |
| H5 | C4 | C3 | H4 | 0.6° | 0.3° |
| H6 | C5 | C6 | H7 | 0.9° | 0.1° |
| H8 | C7 | C8 | H10 | 16.0° | 1.3° |
| H8 | C7 | C8 | H9 | 137.5° | 124.0° |
| H8 | C7 | C1 | H1 | 61.9° | 61.1° |
| H8 | C7 | C1 | H2 | 56.6° | 178.9° |
| H10 | C8 | C9 | H12 | 29.0° | 20.5° |
| H10 | C8 | C9 | H11 | 93.4° | 144.1° |
| H9 | C8 | C9 | H12 | 150.5° | 102.3° |
| H9 | C8 | C9 | H11 | 28.2° | 21.3° |
| H14 | C10 | C9 | H12 | 34.6° | 36.7° |
| H14 | C10 | C9 | H11 | 87.7° | 160.3° |
| H13 | C10 | C9 | H12 | 155.5° | 86.2° |
| H13 | C10 | C9 | H11 | 33.2° | 37.3° |
