A1DN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.38Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | F1 | sing | 1.40Å | 1.33Å | |
| C8 | F2 | sing | 1.40Å | 1.33Å | |
| C8 | C9 | sing | 1.54Å | 1.50Å | |
| C4 | S1 | sing | 1.72Å | 1.75Å | Aromatic |
| S1 | N2 | sing | 1.70Å | 1.67Å | Aromatic |
| C2 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.54Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 127.3° | 121.5° |
| C1 | C2 | N2 | 120.9° | 121.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 111.6° | 114.6° |
| C3 | C2 | N2 | 111.8° | 117.0° |
| C2 | C3 | H4 | 124.2° | 122.7° |
| C3 | C4 | N1 | 124.1° | 127.2° |
| C3 | C4 | S1 | 110.8° | 105.5° |
| C4 | C3 | H4 | 124.2° | 122.7° |
| C4 | N1 | C5 | 123.0° | 120.0° |
| N1 | C4 | S1 | 125.1° | 127.3° |
| C4 | N1 | H5 | 118.5° | 120.0° |
| N1 | C5 | O1 | 122.2° | 120.0° |
| N1 | C5 | C6 | 115.2° | 120.0° |
| C5 | N1 | H5 | 118.5° | 120.0° |
| O1 | C5 | C6 | 122.5° | 120.0° |
| C5 | C6 | C7 | 116.7° | 113.6° |
| C5 | C6 | C9 | 113.1° | 113.6° |
| C5 | C6 | H6 | 112.3° | 112.9° |
| C6 | C7 | C8 | 88.0° | 87.1° |
| C7 | C6 | C9 | 89.3° | 87.1° |
| C7 | C6 | H6 | 111.8° | 113.6° |
| C6 | C7 | H7 | 114.5° | 113.6° |
| C6 | C7 | H8 | 114.5° | 113.6° |
| C7 | C8 | F1 | 115.1° | 113.6° |
| C7 | C8 | F2 | 114.5° | 113.6° |
| C7 | C8 | C9 | 91.1° | 87.0° |
| C8 | C7 | H7 | 114.5° | 113.6° |
| C8 | C7 | H8 | 114.6° | 113.6° |
| F1 | C8 | F2 | 110.6° | 112.9° |
| F1 | C8 | C9 | 112.9° | 113.6° |
| F2 | C8 | C9 | 111.2° | 113.7° |
| C8 | C9 | C6 | 88.1° | 87.1° |
| C8 | C9 | H10 | 114.5° | 113.6° |
| C8 | C9 | H9 | 114.5° | 113.6° |
| C4 | S1 | N2 | 90.7° | 95.7° |
| S1 | N2 | C2 | 112.8° | 107.2° |
| C9 | C6 | H6 | 111.5° | 113.7° |
| C6 | C9 | H10 | 114.5° | 113.7° |
| C6 | C9 | H9 | 114.5° | 113.6° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 112.9° |
| H10 | C9 | H9 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 178.2° | 179.8° |
| C1 | C2 | C3 | C4 | 175.1° | 180.0° |
| C1 | C2 | N2 | S1 | 166.6° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 4.9° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 176.2° | 180.0° |
| C2 | C3 | C4 | S1 | 3.9° | 0.0° |
| C3 | C2 | N2 | S1 | 15.0° | 0.3° |
| C3 | C2 | C1 | H1 | 178.0° | 90.0° |
| C3 | C2 | C1 | H2 | 61.9° | 150.0° |
| C3 | C2 | C1 | H3 | 58.1° | 30.0° |
| C3 | C4 | N1 | S1 | 179.8° | 180.0° |
| C3 | C4 | N1 | C5 | 167.2° | 180.0° |
| C3 | C4 | S1 | N2 | 10.4° | 0.2° |
| C4 | C3 | C2 | N2 | 6.8° | 0.2° |
| C3 | C4 | N1 | H5 | 12.8° | 0.0° |
| C4 | N1 | C5 | H5 | 180.0° | 180.0° |
| C4 | N1 | C5 | O1 | 7.8° | 0.0° |
| C4 | N1 | C5 | C6 | 170.2° | 180.0° |
| N1 | C4 | S1 | N2 | 169.7° | 179.9° |
| N1 | C4 | C3 | H4 | 3.8° | 0.0° |
| N1 | C5 | O1 | C6 | 177.9° | 179.9° |
| N1 | C5 | C6 | C7 | 155.4° | 180.0° |
| C5 | N1 | C4 | S1 | 13.0° | 0.0° |
| N1 | C5 | C6 | C9 | 103.0° | 82.6° |
| N1 | C5 | C6 | H6 | 24.4° | 48.8° |
| O1 | C5 | C6 | C7 | 26.6° | 0.1° |
| O1 | C5 | C6 | C9 | 75.0° | 97.5° |
| O1 | C5 | N1 | H5 | 172.2° | 180.0° |
| O1 | C5 | C6 | H6 | 157.6° | 131.1° |
| C5 | C6 | C7 | C9 | 115.7° | 114.5° |
| C5 | C6 | C7 | H6 | 131.3° | 130.9° |
| C5 | C6 | C7 | C8 | 129.3° | 139.9° |
| C5 | C6 | C9 | C8 | 132.8° | 139.9° |
| C5 | C6 | C9 | H6 | 127.8° | 131.0° |
| C6 | C5 | N1 | H5 | 9.8° | 0.1° |
| C5 | C6 | C7 | H7 | 114.5° | 105.5° |
| C5 | C6 | C7 | H8 | 13.2° | 25.4° |
| C5 | C6 | C9 | H10 | 111.0° | 25.4° |
| C5 | C6 | C9 | H9 | 16.6° | 105.5° |
| C6 | C7 | C8 | H7 | 116.1° | 114.6° |
| C6 | C7 | C8 | H8 | 116.2° | 114.6° |
| C6 | C7 | C8 | F1 | 130.2° | 140.0° |
| C6 | C7 | C8 | F2 | 100.0° | 89.2° |
| C7 | C6 | C9 | C8 | 13.9° | 25.5° |
| C7 | C6 | C9 | H6 | 113.3° | 114.5° |
| C6 | C7 | H7 | H8 | 130.2° | 131.3° |
| C7 | C6 | C9 | H10 | 130.1° | 89.1° |
| C7 | C6 | C9 | H9 | 102.3° | 140.0° |
| C7 | C8 | F1 | F2 | 131.7° | 131.2° |
| C7 | C8 | F1 | C9 | 102.9° | 97.5° |
| C7 | C8 | F2 | C9 | 101.6° | 97.5° |
| C8 | C7 | C6 | H6 | 99.4° | 89.2° |
| C8 | C7 | H7 | H8 | 130.2° | 131.2° |
| C7 | C8 | C9 | H10 | 130.0° | 89.2° |
| C7 | C8 | C9 | H9 | 102.3° | 140.0° |
| F1 | C8 | F2 | C9 | 126.4° | 131.3° |
| F1 | C8 | C9 | C6 | 131.9° | 140.0° |
| F1 | C8 | C7 | H7 | 113.7° | 105.4° |
| F1 | C8 | C7 | H8 | 14.0° | 25.4° |
| F1 | C8 | C9 | H10 | 111.9° | 25.4° |
| F1 | C8 | C9 | H9 | 15.7° | 105.5° |
| F2 | C8 | C9 | C6 | 103.0° | 89.1° |
| F2 | C8 | C7 | H7 | 16.2° | 25.4° |
| F2 | C8 | C7 | H8 | 143.9° | 156.2° |
| F2 | C8 | C9 | H10 | 13.2° | 156.3° |
| F2 | C8 | C9 | H9 | 140.8° | 25.5° |
| C8 | C9 | C6 | H10 | 116.2° | 114.5° |
| C8 | C9 | C6 | H9 | 116.2° | 114.6° |
| C8 | C9 | C6 | H6 | 99.4° | 89.1° |
| C9 | C8 | C7 | H7 | 130.2° | 140.0° |
| C9 | C8 | C7 | H8 | 102.1° | 89.1° |
| C8 | C9 | H10 | H9 | 130.2° | 131.2° |
| C4 | S1 | N2 | C2 | 14.6° | 0.3° |
| S1 | C4 | C3 | H4 | 176.1° | 179.9° |
| S1 | C4 | N1 | H5 | 167.0° | 180.0° |
| N2 | C2 | C1 | H1 | 0.0° | 90.2° |
| N2 | C2 | C1 | H2 | 120.0° | 29.8° |
| N2 | C2 | C1 | H3 | 120.0° | 149.8° |
| N2 | C2 | C3 | H4 | 173.2° | 179.8° |
| C9 | C6 | C7 | H7 | 129.8° | 140.0° |
| C9 | C6 | C7 | H8 | 102.6° | 89.1° |
| C6 | C9 | H10 | H9 | 130.1° | 131.3° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 16.8° | 25.3° |
| H6 | C6 | C7 | H8 | 144.4° | 156.3° |
| H6 | C6 | C9 | H10 | 16.8° | 156.4° |
| H6 | C6 | C9 | H9 | 144.4° | 25.5° |
