SAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.56Å | Aromatic |
| C3 | C40 | doub | 1.38Å | 1.54Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.11Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.47Å | 1.45Å | |
| N2 | C8 | sing | 1.47Å | 1.42Å | |
| N2 | C9 | sing | 1.47Å | 1.59Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C7 | H7C3 | sing | 1.09Å | 1.12Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C8 | H8C3 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.45Å | |
| C9 | C40 | sing | 1.51Å | 1.63Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C40 | 120.8° | 120.1° |
| C6 | C1 | H1 | 119.6° | 119.9° |
| C1 | C6 | C5 | 125.6° | 120.0° |
| C1 | C6 | H6 | 117.2° | 120.0° |
| C40 | C1 | H1 | 119.6° | 120.0° |
| C1 | C40 | C3 | 116.5° | 120.0° |
| C1 | C40 | C9 | 114.5° | 120.0° |
| C4 | C3 | C40 | 119.9° | 120.0° |
| C4 | C3 | H3 | 108.5° | 120.1° |
| C3 | C4 | C5 | 117.3° | 119.9° |
| C3 | C4 | O4 | 127.5° | 120.0° |
| C40 | C3 | H3 | 108.5° | 120.0° |
| C3 | C40 | C9 | 128.6° | 120.0° |
| C5 | C4 | O4 | 115.1° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | O4 | H4 | 127.5° | 106.8° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 117.2° | 120.0° |
| C7 | N2 | C8 | 100.3° | 106.7° |
| C7 | N2 | C9 | 116.5° | 106.7° |
| N2 | C7 | H7C1 | 100.4° | 109.5° |
| N2 | C7 | H7C2 | 115.7° | 109.5° |
| N2 | C7 | H7C3 | 115.7° | 109.4° |
| C8 | N2 | C9 | 107.2° | 106.7° |
| N2 | C8 | H8C1 | 100.3° | 109.5° |
| N2 | C8 | H8C2 | 115.7° | 109.5° |
| N2 | C8 | H8C3 | 115.7° | 109.5° |
| N2 | C9 | C10 | 108.6° | 109.4° |
| N2 | C9 | C40 | 113.2° | 109.5° |
| N2 | C9 | H9 | 106.8° | 109.5° |
| H7C1 | C7 | H7C2 | 115.7° | 109.5° |
| H7C1 | C7 | H7C3 | 115.7° | 109.5° |
| H7C2 | C7 | H7C3 | 94.7° | 109.5° |
| H8C1 | C8 | H8C2 | 115.7° | 109.5° |
| H8C1 | C8 | H8C3 | 115.7° | 109.5° |
| H8C2 | C8 | H8C3 | 94.7° | 109.4° |
| C10 | C9 | C40 | 114.2° | 109.5° |
| C10 | C9 | H9 | 106.8° | 109.5° |
| C9 | C10 | H101 | 114.2° | 109.5° |
| C9 | C10 | H102 | 110.5° | 109.5° |
| C9 | C10 | H103 | 110.5° | 109.5° |
| C40 | C9 | H9 | 106.8° | 109.5° |
| H101 | C10 | H102 | 110.5° | 109.5° |
| H101 | C10 | H103 | 110.5° | 109.4° |
| H102 | C10 | H103 | 99.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C40 | H1 | 180.0° | 180.0° |
| C6 | C1 | C40 | C3 | 0.7° | 0.2° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 177.9° | 179.9° |
| C6 | C1 | C40 | C9 | 172.5° | 180.0° |
| C1 | C40 | C3 | C4 | 0.1° | 0.4° |
| C1 | C40 | C3 | C9 | 172.1° | 179.8° |
| C1 | C40 | C3 | H3 | 125.4° | 179.9° |
| C40 | C1 | C6 | C5 | 0.3° | 0.0° |
| C40 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C40 | C9 | N2 | 135.3° | 30.0° |
| C1 | C40 | C9 | C10 | 99.7° | 90.0° |
| C1 | C40 | C9 | H9 | 18.1° | 150.0° |
| H1 | C1 | C40 | C3 | 179.3° | 179.8° |
| H1 | C1 | C6 | C5 | 179.7° | 180.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
| H1 | C1 | C40 | C9 | 7.5° | 0.0° |
| C4 | C3 | C40 | H3 | 125.3° | 179.7° |
| C3 | C4 | C5 | O4 | 178.1° | 179.8° |
| C3 | C4 | C5 | C6 | 2.5° | 0.2° |
| C3 | C4 | C5 | H5 | 177.5° | 179.9° |
| C3 | C4 | O4 | H4 | 180.0° | 89.8° |
| C4 | C3 | C40 | C9 | 172.0° | 179.8° |
| C40 | C3 | C4 | C5 | 1.5° | 0.4° |
| C40 | C3 | C4 | O4 | 179.3° | 179.8° |
| C3 | C40 | C9 | N2 | 36.9° | 149.8° |
| C3 | C40 | C9 | C10 | 88.1° | 90.2° |
| C3 | C40 | C9 | H9 | 154.1° | 29.8° |
| H3 | C3 | C4 | C5 | 123.7° | 179.9° |
| H3 | C3 | C4 | O4 | 54.0° | 0.1° |
| H3 | C3 | C40 | C9 | 46.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 177.9° | 180.0° |
| C5 | C4 | O4 | H4 | 2.2° | 90.0° |
| O4 | C4 | C5 | C6 | 179.5° | 180.0° |
| O4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H5 | C5 | C6 | H6 | 2.1° | 0.1° |
| C7 | N2 | C8 | C9 | 122.1° | 113.8° |
| N2 | C7 | H7C1 | H7C2 | 125.3° | 120.1° |
| N2 | C7 | H7C1 | H7C3 | 125.3° | 119.9° |
| N2 | C7 | H7C2 | H7C3 | 121.5° | 119.9° |
| C7 | N2 | C8 | H8C1 | 180.0° | 66.2° |
| C7 | N2 | C8 | H8C2 | 54.7° | 53.8° |
| C7 | N2 | C8 | H8C3 | 54.7° | 173.8° |
| C7 | N2 | C9 | C10 | 176.6° | 60.0° |
| C7 | N2 | C9 | C40 | 55.5° | 180.0° |
| C7 | N2 | C9 | H9 | 61.7° | 60.0° |
| C8 | N2 | C7 | H7C1 | 180.0° | 66.2° |
| C8 | N2 | C7 | H7C2 | 54.7° | 173.7° |
| C8 | N2 | C7 | H7C3 | 54.7° | 53.8° |
| N2 | C8 | H8C1 | H8C2 | 125.3° | 120.0° |
| N2 | C8 | H8C1 | H8C3 | 125.3° | 120.0° |
| N2 | C8 | H8C2 | H8C3 | 121.5° | 120.0° |
| C8 | N2 | C9 | C10 | 65.2° | 173.8° |
| C8 | N2 | C9 | C40 | 166.8° | 66.2° |
| C8 | N2 | C9 | H9 | 49.6° | 53.8° |
| C9 | N2 | C7 | H7C1 | 64.7° | 180.0° |
| C9 | N2 | C7 | H7C2 | 60.6° | 60.0° |
| C9 | N2 | C7 | H7C3 | 170.0° | 60.0° |
| C9 | N2 | C8 | H8C1 | 57.9° | 180.0° |
| C9 | N2 | C8 | H8C2 | 176.8° | 60.0° |
| C9 | N2 | C8 | H8C3 | 67.3° | 60.0° |
| N2 | C9 | C10 | C40 | 127.4° | 120.0° |
| N2 | C9 | C10 | H9 | 114.8° | 120.0° |
| N2 | C9 | C40 | H9 | 117.2° | 120.0° |
| N2 | C9 | C10 | H101 | 52.6° | 60.0° |
| N2 | C9 | C10 | H102 | 177.9° | 180.0° |
| N2 | C9 | C10 | H103 | 72.6° | 60.0° |
| H7C1 | C7 | H7C2 | H7C3 | 121.5° | 120.0° |
| H8C1 | C8 | H8C2 | H8C3 | 121.5° | 120.0° |
| C10 | C9 | C40 | H9 | 117.8° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.2° | 120.0° |
| C9 | C10 | H102 | H103 | 116.3° | 120.0° |
| C40 | C9 | C10 | H101 | 180.0° | 60.0° |
| C40 | C9 | C10 | H102 | 54.7° | 60.0° |
| C40 | C9 | C10 | H103 | 54.7° | 179.9° |
| H9 | C9 | C10 | H101 | 62.2° | 180.0° |
| H9 | C9 | C10 | H102 | 63.1° | 60.0° |
| H9 | C9 | C10 | H103 | 172.5° | 60.1° |
| H101 | C10 | H102 | H103 | 116.3° | 120.0° |
