A1BF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C11 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | N2 | sing | 1.34Å | 1.37Å | |
| C1 | N2 | sing | 1.34Å | 1.37Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.4° | 119.6° |
| O1 | C1 | N2 | 122.0° | 119.7° |
| C1 | C2 | N1 | 114.3° | 109.2° |
| C2 | C1 | N2 | 116.6° | 120.7° |
| C1 | C2 | H1 | 108.3° | 109.5° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C2 | N1 | C3 | 111.5° | 111.0° |
| C2 | N1 | C10 | 112.0° | 110.3° |
| N1 | C2 | H1 | 108.2° | 109.5° |
| N1 | C2 | H2 | 108.3° | 109.5° |
| N1 | C3 | C4 | 114.9° | 109.4° |
| C3 | N1 | C10 | 109.2° | 111.0° |
| N1 | C3 | H3 | 108.1° | 109.5° |
| N1 | C3 | H4 | 108.1° | 109.5° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | C9 | 120.7° | 120.0° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C4 | C3 | H4 | 108.1° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | C9 | 118.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C4 | 120.7° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| N1 | C10 | C11 | 114.2° | 109.3° |
| N1 | C10 | H11 | 108.3° | 109.5° |
| N1 | C10 | H10 | 108.3° | 109.5° |
| C10 | C11 | O2 | 120.4° | 119.7° |
| C10 | C11 | N2 | 117.0° | 120.7° |
| C11 | C10 | H11 | 108.3° | 109.5° |
| C11 | C10 | H10 | 108.3° | 109.5° |
| O2 | C11 | N2 | 122.6° | 119.6° |
| C11 | N2 | C1 | 124.2° | 121.3° |
| C11 | N2 | H12 | 117.9° | 119.4° |
| C1 | N2 | H12 | 117.9° | 119.3° |
| C4 | C9 | H9 | 119.6° | 120.0° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 179.8° | 180.0° |
| O1 | C1 | C2 | N1 | 146.9° | 151.1° |
| O1 | C1 | N2 | C11 | 159.8° | 179.5° |
| O1 | C1 | C2 | H1 | 92.3° | 31.3° |
| O1 | C1 | C2 | H2 | 26.2° | 89.0° |
| O1 | C1 | N2 | H12 | 20.2° | 0.5° |
| C1 | C2 | N1 | H1 | 120.7° | 119.9° |
| C1 | C2 | N1 | H2 | 120.7° | 119.9° |
| C1 | C2 | N1 | C3 | 169.6° | 179.6° |
| C1 | C2 | N1 | C10 | 46.8° | 56.9° |
| C2 | C1 | N2 | C11 | 20.4° | 0.4° |
| C1 | C2 | H1 | H2 | 117.8° | 120.1° |
| C2 | C1 | N2 | H12 | 159.6° | 179.5° |
| C2 | N1 | C3 | C10 | 124.3° | 123.1° |
| C2 | N1 | C3 | C4 | 84.6° | 66.9° |
| C2 | N1 | C10 | C11 | 47.0° | 56.9° |
| N1 | C2 | C1 | N2 | 33.3° | 28.8° |
| C2 | N1 | C10 | H11 | 73.6° | 63.0° |
| C2 | N1 | C10 | H10 | 167.7° | 176.9° |
| N1 | C2 | H1 | H2 | 117.8° | 120.1° |
| C2 | N1 | C3 | H3 | 154.6° | 173.1° |
| C2 | N1 | C3 | H4 | 36.2° | 53.1° |
| N1 | C3 | C4 | H3 | 120.8° | 120.0° |
| N1 | C3 | C4 | H4 | 120.8° | 120.0° |
| N1 | C3 | C4 | C5 | 86.6° | 90.0° |
| C3 | N1 | C10 | C11 | 171.1° | 179.6° |
| N1 | C3 | C4 | C9 | 94.3° | 89.7° |
| C3 | N1 | C10 | H11 | 50.4° | 60.5° |
| C3 | N1 | C10 | H10 | 68.2° | 59.6° |
| C3 | N1 | C2 | H1 | 48.9° | 59.7° |
| C3 | N1 | C2 | H2 | 69.7° | 60.5° |
| N1 | C3 | H3 | H4 | 117.5° | 120.0° |
| C3 | C4 | C5 | C9 | 179.1° | 179.7° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C3 | C4 | C9 | C8 | 179.5° | 179.8° |
| C4 | C3 | N1 | C10 | 151.0° | 170.0° |
| C3 | C4 | C5 | H5 | 0.1° | 0.2° |
| C4 | C3 | H3 | H4 | 117.6° | 120.0° |
| C3 | C4 | C9 | H9 | 0.5° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C9 | C8 | 1.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | C3 | H3 | 34.1° | 30.0° |
| C5 | C4 | C3 | H4 | 152.5° | 150.0° |
| C5 | C4 | C9 | H9 | 178.6° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | C9 | 1.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C5 | H5 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.2° | 0.1° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 178.8° | 180.0° |
| C8 | C9 | C4 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | H7 | 179.5° | 179.9° |
| N1 | C10 | C11 | H11 | 120.7° | 120.0° |
| N1 | C10 | C11 | H10 | 120.7° | 120.0° |
| N1 | C10 | C11 | O2 | 147.5° | 151.2° |
| N1 | C10 | C11 | N2 | 33.9° | 28.8° |
| N1 | C10 | H11 | H10 | 117.9° | 120.1° |
| C10 | N1 | C2 | H1 | 73.9° | 176.9° |
| C10 | N1 | C2 | H2 | 167.5° | 63.0° |
| C10 | N1 | C3 | H3 | 30.3° | 50.0° |
| C10 | N1 | C3 | H4 | 88.1° | 70.0° |
| C10 | C11 | O2 | N2 | 178.6° | 180.0° |
| C10 | C11 | N2 | C1 | 20.7° | 0.4° |
| C11 | C10 | H11 | H10 | 117.8° | 120.0° |
| C10 | C11 | N2 | H12 | 159.3° | 179.6° |
| O2 | C11 | N2 | C1 | 160.7° | 179.5° |
| O2 | C11 | C10 | H11 | 91.8° | 88.9° |
| O2 | C11 | C10 | H10 | 26.8° | 31.2° |
| O2 | C11 | N2 | H12 | 19.3° | 0.5° |
| C11 | N2 | C1 | H12 | 180.0° | 180.0° |
| N2 | C11 | C10 | H11 | 86.8° | 91.2° |
| N2 | C11 | C10 | H10 | 154.6° | 148.8° |
| N2 | C1 | C2 | H1 | 87.5° | 148.7° |
| N2 | C1 | C2 | H2 | 154.0° | 91.1° |
| C9 | C4 | C5 | H5 | 178.9° | 180.0° |
| C4 | C9 | C8 | H8 | 178.8° | 180.0° |
| C9 | C4 | C3 | H3 | 144.9° | 150.3° |
| C9 | C4 | C3 | H4 | 26.5° | 30.3° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H8 | C8 | C9 | H9 | 1.1° | 0.1° |
