A1BFC
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 | 1.52Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | O2 | doub | 1.22Å | 1.24Å | |
| C11 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C1 | C2 | C4 | 110.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.5° |
| C3 | C2 | C4 | 109.4° | 109.4° |
| C3 | C2 | H4 | 108.4° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C4 | O1 | 121.9° | 120.1° |
| C2 | C4 | N1 | 114.6° | 120.0° |
| C4 | C2 | H4 | 108.5° | 109.5° |
| O1 | C4 | N1 | 123.5° | 120.0° |
| C4 | N1 | C5 | 128.7° | 120.0° |
| C4 | N1 | H8 | 115.6° | 120.0° |
| N1 | C5 | C6 | 118.3° | 120.0° |
| N1 | C5 | C10 | 122.2° | 120.0° |
| C5 | N1 | H8 | 115.7° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C6 | C5 | C10 | 119.5° | 119.9° |
| C5 | C6 | H9 | 120.1° | 119.8° |
| C6 | C7 | C8 | 120.5° | 120.3° |
| C7 | C6 | H9 | 120.0° | 120.0° |
| C6 | C7 | H10 | 119.8° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H10 | 119.7° | 119.9° |
| C7 | C8 | H11 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.4° | 119.8° |
| C8 | C9 | C11 | 121.2° | 120.1° |
| C9 | C8 | H11 | 119.9° | 120.1° |
| C10 | C9 | C11 | 119.4° | 120.1° |
| C9 | C10 | C5 | 120.4° | 119.8° |
| C9 | C10 | H12 | 119.8° | 120.1° |
| C9 | C11 | O2 | 119.9° | 120.0° |
| C9 | C11 | N2 | 118.0° | 120.0° |
| O2 | C11 | N2 | 122.1° | 120.0° |
| C11 | N2 | H13 | 120.0° | 120.0° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C5 | C10 | H12 | 119.8° | 120.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H13 | N2 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.5° | 120.0° |
| C1 | C2 | C3 | H4 | 119.4° | 120.0° |
| C1 | C2 | C4 | H4 | 118.7° | 120.1° |
| C1 | C2 | C4 | O1 | 27.6° | 120.0° |
| C1 | C2 | C4 | N1 | 153.2° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 118.1° | 120.0° |
| C3 | C2 | C4 | O1 | 95.6° | 0.0° |
| C3 | C2 | C4 | N1 | 83.6° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C4 | O1 | N1 | 179.1° | 180.0° |
| C2 | C4 | N1 | C5 | 171.2° | 175.3° |
| C2 | C4 | N1 | H8 | 8.8° | 4.4° |
| C4 | C2 | C1 | H2 | 58.1° | 180.0° |
| C4 | C2 | C1 | H3 | 178.1° | 60.0° |
| C4 | C2 | C1 | H1 | 61.9° | 60.0° |
| C4 | C2 | C3 | H5 | 57.5° | 60.0° |
| C4 | C2 | C3 | H6 | 62.5° | 60.0° |
| C4 | C2 | C3 | H7 | 177.5° | 180.0° |
| O1 | C4 | N1 | C5 | 8.0° | 4.7° |
| O1 | C4 | N1 | H8 | 172.0° | 175.6° |
| O1 | C4 | C2 | H4 | 146.3° | 120.0° |
| C4 | N1 | C5 | H8 | 180.0° | 179.7° |
| C4 | N1 | C5 | C6 | 156.2° | 145.0° |
| C4 | N1 | C5 | C10 | 25.0° | 35.4° |
| N1 | C4 | C2 | H4 | 34.5° | 60.0° |
| N1 | C5 | C6 | C10 | 178.9° | 179.6° |
| N1 | C5 | C6 | C7 | 179.9° | 179.9° |
| N1 | C5 | C10 | C9 | 179.4° | 179.8° |
| N1 | C5 | C6 | H9 | 0.1° | 0.1° |
| N1 | C5 | C10 | H12 | 0.5° | 0.1° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.6° |
| C6 | C5 | N1 | H8 | 23.9° | 34.7° |
| C5 | C6 | C7 | H10 | 179.3° | 179.9° |
| C6 | C5 | C10 | H12 | 179.4° | 179.7° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | C10 | 1.0° | 0.3° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.2° |
| C7 | C8 | C9 | C11 | 179.7° | 180.0° |
| C8 | C7 | C6 | H9 | 179.3° | 179.9° |
| C8 | C9 | C10 | C11 | 179.4° | 179.8° |
| C8 | C9 | C11 | O2 | 143.9° | 179.9° |
| C8 | C9 | C11 | N2 | 36.7° | 0.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.5° |
| C9 | C8 | C7 | H10 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C10 | C9 | C11 | O2 | 36.7° | 0.3° |
| C10 | C9 | C11 | N2 | 142.7° | 179.8° |
| C9 | C10 | C5 | H12 | 180.0° | 179.7° |
| C10 | C9 | C8 | H11 | 179.7° | 179.8° |
| C9 | C11 | O2 | N2 | 179.3° | 179.9° |
| C11 | C9 | C10 | C5 | 179.4° | 179.7° |
| C11 | C9 | C8 | H11 | 0.2° | 0.0° |
| C11 | C9 | C10 | H12 | 0.6° | 0.0° |
| C9 | C11 | N2 | H13 | 179.3° | 180.0° |
| C9 | C11 | N2 | H14 | 0.6° | 0.1° |
| O2 | C11 | N2 | H13 | 0.0° | 0.1° |
| O2 | C11 | N2 | H14 | 180.0° | 180.0° |
| C11 | N2 | H13 | H14 | 180.0° | 179.9° |
| C10 | C5 | N1 | H8 | 154.9° | 144.9° |
| C10 | C5 | C6 | H9 | 179.0° | 179.7° |
| H9 | C6 | C7 | H10 | 0.7° | 0.0° |
| H10 | C7 | C8 | H11 | 0.0° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 60.7° | 59.9° |
| H3 | C1 | C2 | H4 | 59.3° | 60.0° |
| H1 | C1 | C2 | H4 | 179.3° | 180.0° |
| H4 | C2 | C3 | H5 | 60.7° | 180.0° |
| H4 | C2 | C3 | H6 | 179.4° | 60.0° |
| H4 | C2 | C3 | H7 | 59.4° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
