A1BFI
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 | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.3° | 120.0° |
| C1 | N1 | C3 | 122.4° | 120.0° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C3 | 122.3° | 120.0° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H4 | 109.5° | 109.4° |
| N1 | C3 | O1 | 121.6° | 120.0° |
| N1 | C3 | C4 | 119.1° | 120.0° |
| O1 | C3 | C4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | C12 | 121.6° | 120.0° |
| C4 | C5 | C6 | 121.2° | 119.8° |
| C5 | C4 | C12 | 118.3° | 119.8° |
| C4 | C5 | H7 | 119.4° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C6 | C5 | H7 | 119.4° | 120.2° |
| C5 | C6 | H8 | 120.0° | 119.9° |
| C6 | C7 | N2 | 119.5° | 119.0° |
| C6 | C7 | C11 | 120.1° | 120.2° |
| C7 | C6 | H8 | 120.1° | 119.9° |
| C7 | N2 | C8 | 122.8° | 119.0° |
| N2 | C7 | C11 | 120.3° | 120.8° |
| C7 | N2 | H9 | 106.1° | 120.5° |
| N2 | C8 | C9 | 111.4° | 107.8° |
| N2 | C8 | H11 | 109.0° | 109.8° |
| N2 | C8 | H10 | 109.0° | 109.8° |
| C8 | N2 | H9 | 106.0° | 120.5° |
| C8 | C9 | C10 | 110.0° | 108.8° |
| C9 | C8 | H11 | 109.0° | 109.8° |
| C9 | C8 | H10 | 109.0° | 109.8° |
| C8 | C9 | H13 | 109.3° | 109.6° |
| C8 | C9 | H12 | 109.3° | 109.6° |
| C9 | C10 | C11 | 109.6° | 110.4° |
| C9 | C10 | H15 | 109.4° | 109.3° |
| C9 | C10 | H14 | 109.4° | 109.1° |
| C10 | C9 | H13 | 109.3° | 109.6° |
| C10 | C9 | H12 | 109.3° | 109.6° |
| C10 | C11 | C12 | 121.9° | 118.8° |
| C10 | C11 | C7 | 119.2° | 121.5° |
| C11 | C10 | H15 | 109.4° | 109.3° |
| C11 | C10 | H14 | 109.5° | 109.3° |
| C11 | C12 | C4 | 121.6° | 120.2° |
| C12 | C11 | C7 | 118.9° | 119.7° |
| C11 | C12 | H16 | 119.2° | 119.9° |
| C4 | C12 | H16 | 119.2° | 119.9° |
| H11 | C8 | H10 | 109.5° | 109.8° |
| H15 | C10 | H14 | 109.5° | 109.3° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H6 | C2 | H4 | 109.4° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.6° |
| H13 | C9 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 178.8° | 179.7° |
| C1 | N1 | C3 | O1 | 18.1° | 175.8° |
| C1 | N1 | C3 | C4 | 159.7° | 4.2° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.1° |
| C1 | N1 | C2 | H6 | 180.0° | 179.7° |
| C1 | N1 | C2 | H5 | 60.0° | 60.3° |
| C1 | N1 | C2 | H4 | 60.0° | 59.8° |
| C2 | N1 | C3 | O1 | 160.7° | 4.5° |
| C2 | N1 | C3 | C4 | 21.6° | 175.5° |
| C2 | N1 | C1 | H3 | 180.0° | 95.1° |
| C2 | N1 | C1 | H1 | 60.0° | 144.9° |
| C2 | N1 | C1 | H2 | 60.0° | 24.8° |
| N1 | C2 | H6 | H5 | 120.0° | 120.0° |
| N1 | C2 | H6 | H4 | 120.0° | 119.9° |
| N1 | C2 | H5 | H4 | 120.0° | 120.0° |
| N1 | C3 | O1 | C4 | 177.7° | 180.0° |
| N1 | C3 | C4 | C5 | 125.3° | 41.5° |
| N1 | C3 | C4 | C12 | 56.7° | 138.7° |
| C3 | N1 | C1 | H3 | 1.2° | 85.1° |
| C3 | N1 | C1 | H1 | 121.2° | 34.8° |
| C3 | N1 | C1 | H2 | 118.9° | 154.9° |
| C3 | N1 | C2 | H6 | 1.2° | 0.0° |
| C3 | N1 | C2 | H5 | 118.8° | 120.0° |
| C3 | N1 | C2 | H4 | 121.2° | 120.0° |
| O1 | C3 | C4 | C5 | 57.0° | 138.4° |
| O1 | C3 | C4 | C12 | 121.1° | 41.3° |
| C3 | C4 | C5 | C12 | 178.1° | 179.7° |
| C3 | C4 | C5 | C6 | 178.6° | 179.8° |
| C3 | C4 | C12 | C11 | 179.0° | 179.7° |
| C3 | C4 | C5 | H7 | 1.4° | 0.3° |
| C3 | C4 | C12 | H16 | 1.0° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C12 | C11 | 0.9° | 0.0° |
| C4 | C5 | C6 | H8 | 179.5° | 179.9° |
| C5 | C4 | C12 | H16 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | N2 | 179.7° | 179.8° |
| C6 | C5 | C4 | C12 | 0.5° | 0.0° |
| C5 | C6 | C7 | C11 | 0.8° | 0.0° |
| C6 | C7 | N2 | C11 | 178.9° | 179.8° |
| C6 | C7 | N2 | C8 | 173.4° | 166.5° |
| C6 | C7 | C11 | C10 | 179.9° | 179.7° |
| C6 | C7 | C11 | C12 | 1.2° | 0.1° |
| C7 | C6 | C5 | H7 | 179.5° | 180.0° |
| C6 | C7 | N2 | H9 | 51.6° | 13.5° |
| C7 | N2 | C8 | H9 | 121.9° | 180.0° |
| C7 | N2 | C8 | C9 | 19.9° | 44.9° |
| N2 | C7 | C11 | C10 | 1.2° | 0.5° |
| N2 | C7 | C11 | C12 | 179.9° | 179.7° |
| N2 | C7 | C6 | H8 | 0.2° | 0.2° |
| C7 | N2 | C8 | H11 | 140.1° | 74.7° |
| C7 | N2 | C8 | H10 | 100.4° | 164.5° |
| N2 | C8 | C9 | H11 | 120.3° | 119.6° |
| N2 | C8 | C9 | H10 | 120.3° | 119.6° |
| N2 | C8 | C9 | C10 | 51.8° | 63.3° |
| C8 | N2 | C7 | C11 | 7.7° | 13.7° |
| N2 | C8 | H11 | H10 | 119.1° | 120.8° |
| N2 | C8 | C9 | H13 | 68.3° | 56.6° |
| N2 | C8 | C9 | H12 | 171.9° | 177.0° |
| C8 | C9 | C10 | H13 | 120.1° | 119.9° |
| C8 | C9 | C10 | H12 | 120.1° | 119.7° |
| C8 | C9 | C10 | C11 | 57.1° | 51.2° |
| C9 | C8 | H11 | H10 | 119.1° | 120.8° |
| C8 | C9 | C10 | H15 | 177.1° | 69.1° |
| C8 | C9 | C10 | H14 | 62.9° | 171.4° |
| C8 | C9 | H13 | H12 | 119.8° | 120.3° |
| C9 | C8 | N2 | H9 | 102.0° | 135.0° |
| C9 | C10 | C11 | H15 | 120.0° | 120.3° |
| C9 | C10 | C11 | H14 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 147.4° | 159.6° |
| C9 | C10 | C11 | C7 | 31.2° | 20.6° |
| C10 | C9 | C8 | H11 | 172.1° | 56.3° |
| C10 | C9 | C8 | H10 | 68.5° | 177.1° |
| C9 | C10 | H15 | H14 | 119.9° | 119.4° |
| C10 | C9 | H13 | H12 | 119.7° | 120.3° |
| C10 | C11 | C12 | C7 | 178.6° | 179.8° |
| C10 | C11 | C12 | C4 | 179.9° | 179.7° |
| C11 | C10 | H15 | H14 | 120.0° | 119.6° |
| C10 | C11 | C12 | H16 | 0.1° | 0.3° |
| C11 | C10 | C9 | H13 | 63.0° | 68.6° |
| C11 | C10 | C9 | H12 | 177.2° | 171.0° |
| C11 | C12 | C4 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H15 | 27.4° | 80.0° |
| C12 | C11 | C10 | H14 | 92.5° | 39.6° |
| C4 | C12 | C11 | C7 | 1.3° | 0.1° |
| C12 | C4 | C5 | H7 | 179.5° | 180.0° |
| C11 | C7 | C6 | H8 | 179.1° | 180.0° |
| C7 | C11 | C10 | H15 | 151.1° | 99.8° |
| C7 | C11 | C10 | H14 | 88.9° | 140.6° |
| C7 | C11 | C12 | H16 | 178.7° | 179.9° |
| C11 | C7 | N2 | H9 | 129.5° | 166.3° |
| H7 | C5 | C6 | H8 | 0.5° | 0.0° |
| H11 | C8 | C9 | H13 | 52.0° | 176.2° |
| H11 | C8 | C9 | H12 | 67.8° | 63.4° |
| H11 | C8 | N2 | H9 | 18.3° | 105.3° |
| H10 | C8 | C9 | H13 | 171.4° | 63.0° |
| H10 | C8 | C9 | H12 | 51.6° | 57.4° |
| H10 | C8 | N2 | H9 | 137.7° | 15.5° |
| H15 | C10 | C9 | H13 | 57.0° | 171.0° |
| H15 | C10 | C9 | H12 | 62.8° | 50.7° |
| H14 | C10 | C9 | H13 | 177.0° | 51.5° |
| H14 | C10 | C9 | H12 | 57.2° | 68.9° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H6 | C2 | H5 | H4 | 120.0° | 120.0° |
