A1B0O
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 | 1.45Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| O | C3 | sing | 1.43Å | 1.44Å | |
| C4 | O | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.35Å | |
| C3 | C11 | sing | 1.51Å | 1.53Å | |
| N | C11 | sing | 1.34Å | 1.34Å | |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 120.8° | 124.3° |
| C | N | C11 | 123.7° | 124.4° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.4° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C1 | C2 | 103.2° | 105.5° |
| C1 | N | C11 | 115.5° | 111.3° |
| N | C1 | H3 | 111.0° | 110.2° |
| N | C1 | H4 | 111.0° | 110.2° |
| C1 | C2 | C3 | 105.9° | 101.8° |
| C2 | C1 | H3 | 111.0° | 110.3° |
| C2 | C1 | H4 | 111.0° | 110.2° |
| C1 | C2 | H5 | 110.4° | 111.0° |
| C1 | C2 | H6 | 110.4° | 111.0° |
| C2 | C3 | O | 112.9° | 110.5° |
| C2 | C3 | C11 | 103.2° | 104.2° |
| C3 | C2 | H5 | 110.4° | 111.0° |
| C3 | C2 | H6 | 110.3° | 111.0° |
| C2 | C3 | H7 | 110.1° | 110.5° |
| C3 | O | C4 | 119.7° | 117.0° |
| O | C3 | C11 | 108.7° | 110.5° |
| O | C3 | H7 | 111.4° | 110.4° |
| O | C4 | C5 | 126.3° | 120.0° |
| O | C4 | C10 | 116.1° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C5 | C4 | C10 | 117.6° | 119.9° |
| C4 | C5 | H8 | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C6 | C5 | H8 | 120.1° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | C8 | 121.4° | 120.1° |
| C7 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | H10 | 119.3° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C7 | C8 | C10 | 116.1° | 120.1° |
| C8 | C7 | H10 | 119.3° | 120.0° |
| C9 | C8 | C10 | 123.7° | 119.9° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| C8 | C10 | C4 | 124.4° | 119.9° |
| C8 | C10 | F | 116.4° | 120.0° |
| C4 | C10 | F | 119.2° | 120.1° |
| C3 | C11 | N | 107.8° | 110.1° |
| C3 | C11 | O1 | 126.8° | 124.9° |
| C11 | C3 | H7 | 110.2° | 110.6° |
| N | C11 | O1 | 125.5° | 125.0° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.4° | 110.3° |
| H5 | C2 | H6 | 109.5° | 110.9° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H13 | C9 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C11 | 179.3° | 179.8° |
| C | N | C1 | C2 | 172.2° | 163.2° |
| C | N | C11 | C3 | 174.1° | 179.8° |
| C | N | C11 | O1 | 6.1° | 0.2° |
| 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 | H3 | 53.2° | 44.2° |
| C | N | C1 | H4 | 68.8° | 77.8° |
| N | C1 | C2 | H3 | 119.0° | 119.0° |
| N | C1 | C2 | H4 | 119.0° | 119.0° |
| N | C1 | C2 | C3 | 17.6° | 25.4° |
| C1 | N | C11 | C3 | 6.6° | 0.4° |
| C1 | N | C11 | O1 | 173.2° | 179.6° |
| C1 | N | C | H | 180.0° | 90.0° |
| C1 | N | C | H1 | 60.0° | 150.0° |
| C1 | N | C | H2 | 60.0° | 30.1° |
| N | C1 | H3 | H4 | 122.9° | 121.9° |
| N | C1 | C2 | H5 | 101.8° | 92.8° |
| N | C1 | C2 | H6 | 137.0° | 143.5° |
| C1 | C2 | C3 | H5 | 119.5° | 118.1° |
| C1 | C2 | C3 | H6 | 119.4° | 118.1° |
| C1 | C2 | C3 | O | 96.0° | 93.9° |
| C1 | C2 | C3 | C11 | 21.2° | 24.8° |
| C2 | C1 | N | C11 | 7.1° | 17.0° |
| C2 | C1 | H3 | H4 | 122.9° | 122.0° |
| C1 | C2 | H5 | H6 | 121.7° | 123.8° |
| C1 | C2 | C3 | H7 | 138.8° | 143.6° |
| C2 | C3 | O | C11 | 113.9° | 114.8° |
| C2 | C3 | O | H7 | 124.5° | 122.5° |
| C2 | C3 | O | C4 | 68.5° | 155.6° |
| C2 | C3 | C11 | H7 | 117.5° | 118.7° |
| C2 | C3 | C11 | N | 17.3° | 16.2° |
| C2 | C3 | C11 | O1 | 162.5° | 163.8° |
| C3 | C2 | C1 | H3 | 136.6° | 144.4° |
| C3 | C2 | C1 | H4 | 101.4° | 93.6° |
| C3 | C2 | H5 | H6 | 121.6° | 123.8° |
| C3 | O | C4 | C5 | 9.7° | 5.4° |
| C3 | O | C4 | C10 | 170.4° | 174.3° |
| O | C3 | C11 | H7 | 122.4° | 122.6° |
| O | C3 | C11 | N | 102.8° | 102.4° |
| O | C3 | C11 | O1 | 77.4° | 77.6° |
| O | C3 | C2 | H5 | 144.5° | 148.0° |
| O | C3 | C2 | H6 | 23.4° | 24.3° |
| O | C4 | C5 | C10 | 179.8° | 179.7° |
| O | C4 | C5 | C6 | 179.5° | 180.0° |
| O | C4 | C10 | C8 | 179.2° | 179.7° |
| O | C4 | C10 | F | 2.2° | 0.3° |
| C4 | O | C3 | C11 | 177.6° | 89.7° |
| O | C4 | C5 | H8 | 0.5° | 0.1° |
| C4 | O | C3 | H7 | 56.0° | 33.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C10 | C8 | 0.7° | 0.7° |
| C5 | C4 | C10 | F | 178.0° | 180.0° |
| C4 | C5 | C6 | H9 | 179.8° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | C10 | 0.3° | 0.4° |
| C5 | C6 | C7 | H10 | 179.6° | 179.9° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 0.0° | 0.3° |
| C7 | C6 | C5 | H8 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 179.9° | 179.7° |
| C7 | C8 | C10 | C4 | 0.5° | 0.7° |
| C7 | C8 | C10 | F | 178.2° | 180.0° |
| C8 | C7 | C6 | H9 | 179.6° | 180.0° |
| C7 | C8 | C9 | H12 | 90.0° | 90.0° |
| C7 | C8 | C9 | H13 | 150.0° | 150.0° |
| C7 | C8 | C9 | H11 | 30.0° | 30.0° |
| C9 | C8 | C10 | C4 | 179.4° | 179.7° |
| C9 | C8 | C10 | F | 1.9° | 0.3° |
| C9 | C8 | C7 | H10 | 0.1° | 0.1° |
| C8 | C9 | H12 | H13 | 120.0° | 120.1° |
| C8 | C9 | H12 | H11 | 120.0° | 120.0° |
| C8 | C9 | H13 | H11 | 120.0° | 120.0° |
| C8 | C10 | C4 | F | 178.7° | 179.4° |
| C10 | C8 | C7 | H10 | 180.0° | 179.7° |
| C10 | C8 | C9 | H12 | 90.0° | 89.7° |
| C10 | C8 | C9 | H13 | 30.0° | 30.3° |
| C10 | C8 | C9 | H11 | 150.0° | 150.3° |
| C10 | C4 | C5 | H8 | 179.7° | 179.7° |
| C3 | C11 | N | O1 | 179.8° | 180.0° |
| C11 | C3 | C2 | H5 | 98.3° | 93.4° |
| C11 | C3 | C2 | H6 | 140.6° | 142.9° |
| C11 | N | C | H | 0.7° | 90.3° |
| C11 | N | C | H1 | 120.7° | 29.7° |
| C11 | N | C | H2 | 119.3° | 149.7° |
| C11 | N | C1 | H3 | 126.2° | 136.0° |
| C11 | N | C1 | H4 | 111.9° | 102.0° |
| N | C11 | C3 | H7 | 134.8° | 135.0° |
| O1 | C11 | C3 | H7 | 45.0° | 45.0° |
| H8 | C5 | C6 | H9 | 0.2° | 0.1° |
| H9 | C6 | C7 | H10 | 0.4° | 0.0° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H3 | C1 | C2 | H5 | 17.2° | 26.3° |
| H3 | C1 | C2 | H6 | 104.0° | 97.5° |
| H4 | C1 | C2 | H5 | 139.2° | 148.3° |
| H4 | C1 | C2 | H6 | 18.0° | 24.5° |
| H5 | C2 | C3 | H7 | 19.3° | 25.5° |
| H6 | C2 | C3 | H7 | 101.8° | 98.2° |
| H12 | C9 | H13 | H11 | 120.0° | 120.0° |
