A1BB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | N1 | sing | 1.34Å | 1.37Å | |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| O | C4 | doub | 1.21Å | 1.22Å | |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.35Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 114.4° | 111.0° |
| C | N | H3 | 108.2° | 111.0° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C1 | C2 | 114.0° | 110.5° |
| N | C1 | C4 | 111.3° | 110.5° |
| C1 | N | H3 | 108.2° | 111.0° |
| N | C1 | H4 | 110.6° | 110.3° |
| C1 | C2 | C3 | 103.2° | 101.8° |
| C2 | C1 | C4 | 101.2° | 104.2° |
| C2 | C1 | H4 | 109.6° | 110.5° |
| C1 | C2 | H6 | 111.0° | 110.9° |
| C1 | C2 | H5 | 111.0° | 110.9° |
| C2 | C3 | N1 | 102.9° | 105.6° |
| C3 | C2 | H6 | 111.0° | 110.8° |
| C3 | C2 | H5 | 111.0° | 111.2° |
| C2 | C3 | H8 | 111.1° | 110.2° |
| C2 | C3 | H7 | 111.1° | 110.3° |
| C3 | N1 | C4 | 112.9° | 111.3° |
| C3 | N1 | C5 | 121.7° | 124.3° |
| N1 | C3 | H8 | 111.1° | 109.9° |
| N1 | C3 | H7 | 111.1° | 110.5° |
| N1 | C4 | C1 | 105.3° | 110.1° |
| N1 | C4 | O | 127.2° | 124.9° |
| C4 | N1 | C5 | 125.4° | 124.3° |
| C1 | C4 | O | 127.5° | 125.0° |
| C4 | C1 | H4 | 109.8° | 110.7° |
| N1 | C5 | C6 | 120.3° | 120.1° |
| N1 | C5 | C10 | 121.0° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | C10 | 118.1° | 119.8° |
| C5 | C6 | H9 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C7 | C6 | H9 | 120.1° | 120.0° |
| C6 | C7 | H10 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C8 | C7 | H10 | 119.6° | 119.9° |
| C7 | C8 | H11 | 119.8° | 119.9° |
| C8 | C9 | C10 | 118.4° | 120.1° |
| C9 | C8 | H11 | 119.7° | 119.9° |
| C8 | C9 | H12 | 120.8° | 120.0° |
| C9 | C10 | C5 | 122.6° | 119.9° |
| C9 | C10 | F | 118.9° | 120.1° |
| C10 | C9 | H12 | 120.8° | 119.9° |
| C5 | C10 | F | 118.5° | 120.0° |
| H | C | H1 | 109.5° | 109.4° |
| H | C | H2 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.4° |
| H6 | C2 | H5 | 109.5° | 110.9° |
| H8 | C3 | H7 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H3 | 120.7° | 124.0° |
| C | N | C1 | C2 | 143.6° | 155.0° |
| C | N | C1 | C4 | 102.7° | 90.2° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| C | N | C1 | H4 | 19.6° | 32.6° |
| N | C1 | C2 | C4 | 119.6° | 118.7° |
| N | C1 | C2 | H4 | 124.6° | 122.3° |
| N | C1 | C2 | C3 | 83.0° | 94.1° |
| N | C1 | C4 | N1 | 86.4° | 102.4° |
| N | C1 | C4 | H4 | 122.8° | 122.5° |
| N | C1 | C4 | O | 93.6° | 77.5° |
| C1 | N | C | H | 180.0° | 60.0° |
| C1 | N | C | H1 | 60.0° | 60.0° |
| C1 | N | C | H2 | 60.0° | 180.0° |
| N | C1 | C2 | H6 | 158.0° | 147.9° |
| N | C1 | C2 | H5 | 36.0° | 24.3° |
| C1 | C2 | C3 | H6 | 119.0° | 118.0° |
| C1 | C2 | C3 | H5 | 119.0° | 118.2° |
| C1 | C2 | C3 | N1 | 25.3° | 25.0° |
| C2 | C1 | C4 | N1 | 35.1° | 16.3° |
| C2 | C1 | C4 | H4 | 115.7° | 118.8° |
| C2 | C1 | C4 | O | 144.9° | 163.8° |
| C2 | C1 | N | H3 | 22.9° | 31.0° |
| C1 | C2 | H6 | H5 | 122.9° | 123.7° |
| C1 | C2 | C3 | H8 | 144.2° | 93.6° |
| C1 | C2 | C3 | H7 | 93.7° | 144.4° |
| C2 | C3 | N1 | H8 | 119.0° | 118.8° |
| C2 | C3 | N1 | H7 | 118.9° | 119.2° |
| C2 | C3 | N1 | C4 | 3.4° | 16.6° |
| C3 | C2 | C1 | C4 | 36.5° | 24.6° |
| C2 | C3 | N1 | C5 | 178.1° | 163.1° |
| C3 | C2 | C1 | H4 | 152.4° | 143.5° |
| C3 | C2 | H6 | H5 | 122.9° | 123.9° |
| C2 | C3 | H8 | H7 | 123.0° | 122.0° |
| C3 | N1 | C4 | C5 | 178.4° | 179.7° |
| C3 | N1 | C4 | C1 | 20.3° | 0.1° |
| C3 | N1 | C4 | O | 159.7° | 179.8° |
| C3 | N1 | C5 | C6 | 44.7° | 89.7° |
| C3 | N1 | C5 | C10 | 143.8° | 90.0° |
| N1 | C3 | C2 | H6 | 93.7° | 93.0° |
| N1 | C3 | C2 | H5 | 144.2° | 143.2° |
| N1 | C3 | H8 | H7 | 123.0° | 122.1° |
| N1 | C4 | C1 | O | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 137.1° | 89.9° |
| C4 | N1 | C5 | C10 | 34.4° | 90.3° |
| N1 | C4 | C1 | H4 | 150.9° | 135.1° |
| C4 | N1 | C3 | H8 | 122.4° | 102.3° |
| C4 | N1 | C3 | H7 | 115.5° | 135.8° |
| C1 | C4 | N1 | C5 | 158.0° | 179.6° |
| C4 | C1 | N | H3 | 136.6° | 145.8° |
| C4 | C1 | C2 | H6 | 82.5° | 93.3° |
| C4 | C1 | C2 | H5 | 155.5° | 143.0° |
| O | C4 | N1 | C5 | 22.0° | 0.5° |
| O | C4 | C1 | H4 | 29.1° | 45.1° |
| N1 | C5 | C6 | C10 | 171.7° | 179.7° |
| N1 | C5 | C6 | C7 | 172.0° | 180.0° |
| N1 | C5 | C10 | C9 | 172.0° | 179.8° |
| N1 | C5 | C10 | F | 8.0° | 0.0° |
| N1 | C5 | C6 | H9 | 8.0° | 0.0° |
| C5 | N1 | C3 | H8 | 59.2° | 78.0° |
| C5 | N1 | C3 | H7 | 62.9° | 43.9° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.5° |
| C6 | C5 | C10 | F | 179.7° | 179.7° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | C10 | 0.3° | 0.3° |
| C6 | C7 | C8 | H11 | 179.8° | 179.9° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 179.9° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C8 | C9 | C10 | F | 179.9° | 179.7° |
| C9 | C8 | C7 | H10 | 179.8° | 180.0° |
| C9 | C10 | C5 | F | 180.0° | 179.8° |
| C10 | C9 | C8 | H11 | 179.9° | 179.8° |
| C10 | C5 | C6 | H9 | 179.7° | 179.7° |
| C5 | C10 | C9 | H12 | 179.9° | 179.6° |
| F | C10 | C9 | H12 | 0.1° | 0.1° |
| H9 | C6 | C7 | H10 | 0.0° | 0.0° |
| H10 | C7 | C8 | H11 | 0.2° | 0.1° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
| H3 | N | C | H | 59.3° | 63.9° |
| H3 | N | C | H1 | 60.7° | 176.1° |
| H3 | N | C | H2 | 179.3° | 56.1° |
| H3 | N | C1 | H4 | 101.1° | 91.4° |
| H | C | H1 | H2 | 120.0° | 119.9° |
| H4 | C1 | C2 | H6 | 33.4° | 25.6° |
| H4 | C1 | C2 | H5 | 88.6° | 98.1° |
| H6 | C2 | C3 | H8 | 25.2° | 148.4° |
| H6 | C2 | C3 | H7 | 147.3° | 26.4° |
| H5 | C2 | C3 | H8 | 96.8° | 24.6° |
| H5 | C2 | C3 | H7 | 25.3° | 97.4° |
