A1BQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.28Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.50Å | |
| O | C2 | doub | 1.22Å | 1.23Å | |
| N2 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| C5 | C3 | sing | 1.53Å | 1.47Å | |
| C1 | C6 | sing | 1.47Å | 1.43Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 119.7° | 124.4° |
| C | N | C11 | 128.3° | 124.4° |
| N | C | H1 | 109.5° | 109.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | N1 | C1 | 105.7° | 112.0° |
| N1 | N | C11 | 112.0° | 111.2° |
| N1 | C1 | C2 | 120.6° | 126.8° |
| N1 | C1 | C6 | 110.9° | 106.4° |
| C1 | C2 | O | 120.6° | 120.0° |
| C1 | C2 | N2 | 115.9° | 120.0° |
| C2 | C1 | C6 | 128.5° | 126.8° |
| O | C2 | N2 | 123.5° | 120.0° |
| C2 | N2 | C3 | 123.1° | 120.0° |
| C2 | N2 | H3 | 118.5° | 120.1° |
| N2 | C3 | C4 | 118.4° | 117.5° |
| N2 | C3 | C5 | 118.2° | 117.5° |
| N2 | C3 | H4 | 116.3° | 115.6° |
| C3 | N2 | H3 | 118.4° | 120.0° |
| C3 | C4 | C5 | 59.8° | 60.0° |
| C4 | C3 | C5 | 60.2° | 60.0° |
| C3 | C4 | H6 | 120.0° | 117.5° |
| C3 | C4 | H5 | 120.0° | 117.5° |
| C4 | C3 | H4 | 116.1° | 117.5° |
| C4 | C5 | C3 | 60.0° | 60.0° |
| C5 | C4 | H6 | 120.0° | 117.5° |
| C5 | C4 | H5 | 120.0° | 117.5° |
| C4 | C5 | H8 | 120.0° | 117.5° |
| C4 | C5 | H7 | 120.0° | 117.5° |
| C3 | C5 | H8 | 120.0° | 117.5° |
| C3 | C5 | H7 | 120.0° | 117.5° |
| C5 | C3 | H4 | 116.1° | 117.5° |
| C1 | C6 | C7 | 135.4° | 135.5° |
| C1 | C6 | C11 | 105.0° | 104.4° |
| C6 | C7 | C8 | 117.4° | 119.6° |
| C7 | C6 | C11 | 119.6° | 120.2° |
| C6 | C7 | H9 | 121.3° | 120.2° |
| C7 | C8 | F | 117.7° | 119.9° |
| C7 | C8 | C9 | 124.0° | 120.4° |
| C8 | C7 | H9 | 121.3° | 120.2° |
| F | C8 | C9 | 118.4° | 119.8° |
| C8 | C9 | C10 | 118.7° | 120.7° |
| C8 | C9 | H10 | 120.7° | 119.6° |
| C9 | C10 | C11 | 118.7° | 119.9° |
| C9 | C10 | H11 | 120.7° | 120.1° |
| C10 | C9 | H10 | 120.7° | 119.7° |
| C10 | C11 | C6 | 121.7° | 119.4° |
| C10 | C11 | N | 131.8° | 134.6° |
| C11 | C10 | H11 | 120.7° | 120.0° |
| C6 | C11 | N | 106.5° | 106.1° |
| H6 | C4 | H5 | 109.5° | 115.5° |
| H8 | C5 | H7 | 109.5° | 115.6° |
| H1 | C | H | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C11 | 177.6° | 179.9° |
| C | N | N1 | C1 | 177.7° | 180.0° |
| C | N | C11 | C10 | 1.9° | 0.1° |
| C | N | C11 | C6 | 176.8° | 180.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 178.6° | 179.9° |
| N | N1 | C1 | C6 | 0.6° | 0.1° |
| N1 | N | C11 | C10 | 179.2° | 180.0° |
| N1 | N | C11 | C6 | 0.5° | 0.1° |
| N1 | N | C | H1 | 0.0° | 90.1° |
| N1 | N | C | H | 120.0° | 150.0° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N1 | C1 | C2 | C6 | 179.0° | 180.0° |
| N1 | C1 | C2 | O | 164.9° | 180.0° |
| N1 | C1 | C2 | N2 | 15.4° | 0.1° |
| N1 | C1 | C6 | C7 | 177.8° | 180.0° |
| N1 | C1 | C6 | C11 | 1.0° | 0.0° |
| C1 | N1 | N | C11 | 0.0° | 0.1° |
| C1 | C2 | O | N2 | 179.6° | 179.9° |
| C1 | C2 | N2 | C3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C7 | 3.1° | 0.0° |
| C2 | C1 | C6 | C11 | 178.1° | 180.0° |
| C1 | C2 | N2 | H3 | 0.1° | 0.1° |
| O | C2 | N2 | C3 | 0.5° | 0.0° |
| O | C2 | C1 | C6 | 16.0° | 0.0° |
| O | C2 | N2 | H3 | 179.5° | 180.0° |
| C2 | N2 | C3 | H3 | 180.0° | 180.0° |
| C2 | N2 | C3 | C4 | 124.6° | 136.4° |
| C2 | N2 | C3 | C5 | 166.0° | 155.0° |
| N2 | C2 | C1 | C6 | 163.6° | 179.9° |
| C2 | N2 | C3 | H4 | 20.8° | 9.4° |
| N2 | C3 | C4 | C5 | 108.1° | 107.5° |
| N2 | C3 | C4 | H4 | 145.5° | 145.1° |
| N2 | C3 | C5 | H4 | 145.3° | 144.9° |
| N2 | C3 | C4 | H6 | 1.4° | 145.0° |
| N2 | C3 | C4 | H5 | 142.5° | 0.0° |
| N2 | C3 | C5 | H8 | 1.2° | 0.0° |
| N2 | C3 | C5 | H7 | 142.3° | 145.0° |
| C3 | C4 | C5 | H6 | 109.4° | 107.5° |
| C3 | C4 | C5 | H5 | 109.4° | 107.5° |
| C4 | C3 | C5 | H4 | 106.5° | 107.5° |
| C3 | C4 | H6 | H5 | 144.8° | 145.7° |
| C4 | C3 | C5 | H8 | 109.5° | 107.5° |
| C4 | C3 | C5 | H7 | 109.5° | 107.5° |
| C4 | C3 | N2 | H3 | 55.5° | 43.6° |
| C5 | C4 | H6 | H5 | 144.8° | 145.6° |
| C4 | C5 | H8 | H7 | 144.7° | 145.7° |
| C3 | C5 | H8 | H7 | 144.8° | 145.7° |
| C5 | C3 | N2 | H3 | 14.0° | 25.0° |
| C1 | C6 | C7 | C11 | 178.6° | 180.0° |
| C1 | C6 | C7 | C8 | 178.1° | 180.0° |
| C1 | C6 | C11 | C10 | 179.7° | 180.0° |
| C1 | C6 | C11 | N | 0.9° | 0.0° |
| C1 | C6 | C7 | H9 | 1.9° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | F | 177.4° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.1° |
| C7 | C6 | C11 | C10 | 0.8° | 0.0° |
| C7 | C6 | C11 | N | 178.1° | 179.9° |
| C7 | C8 | F | C9 | 178.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C6 | C11 | 0.5° | 0.1° |
| C7 | C8 | C9 | H10 | 179.2° | 179.9° |
| F | C8 | C9 | C10 | 177.9° | 179.9° |
| F | C8 | C7 | H9 | 2.6° | 0.1° |
| F | C8 | C9 | H10 | 2.1° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | H9 | 178.8° | 180.0° |
| C8 | C9 | C10 | H11 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 1.3° | 0.0° |
| C9 | C10 | C11 | N | 177.3° | 180.0° |
| C10 | C11 | C6 | N | 178.9° | 180.0° |
| C11 | C10 | C9 | H10 | 179.5° | 180.0° |
| C11 | C6 | C7 | H9 | 179.6° | 180.0° |
| C6 | C11 | C10 | H11 | 178.8° | 180.0° |
| N | C11 | C10 | H11 | 2.7° | 0.1° |
| C11 | N | C | H1 | 177.2° | 90.1° |
| C11 | N | C | H | 57.2° | 29.9° |
| C11 | N | C | H2 | 62.8° | 149.9° |
| H6 | C4 | C5 | H8 | 0.0° | 145.0° |
| H6 | C4 | C5 | H7 | 141.1° | 0.1° |
| H6 | C4 | C3 | H4 | 144.1° | 0.1° |
| H5 | C4 | C5 | H8 | 141.1° | 0.1° |
| H5 | C4 | C5 | H7 | 0.0° | 145.0° |
| H5 | C4 | C3 | H4 | 2.9° | 145.1° |
| H8 | C5 | C3 | H4 | 144.1° | 145.0° |
| H7 | C5 | C3 | H4 | 3.0° | 0.1° |
| H11 | C10 | C9 | H10 | 0.5° | 0.1° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H4 | C3 | N2 | H3 | 159.2° | 170.6° |
