SKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.76Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N | sing | 1.65Å | 1.57Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | C3 | sing | 1.51Å | 1.51Å | |
| N | H1N | sing | 0.97Å | 1.02Å | |
| N | H2N | sing | 0.97Å | 1.02Å | |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | HC11 | sing | 1.09Å | 1.11Å | |
| C1 | HC12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | HC21 | sing | 1.09Å | 1.12Å | |
| C2 | HC22 | sing | 1.09Å | 1.12Å | |
| C3 | HC31 | sing | 1.09Å | 1.11Å | |
| C3 | HC32 | sing | 1.09Å | 1.12Å | |
| N1 | HN1 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C9 | 120.4° | 120.2° |
| C5 | C4 | HC4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C4 | C5 | HC5 | 120.3° | 120.0° |
| C9 | C4 | HC4 | 119.8° | 119.9° |
| C4 | C9 | C8 | 119.7° | 120.0° |
| C4 | C9 | C3 | 120.0° | 119.0° |
| C6 | C5 | HC5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | S | 119.6° | 120.0° |
| C7 | C6 | S | 120.1° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.3° |
| C6 | C7 | HC7 | 119.7° | 119.9° |
| C6 | S | O1 | 111.0° | 105.9° |
| C6 | S | O2 | 112.4° | 105.7° |
| C6 | S | N | 106.8° | 107.4° |
| C8 | C7 | HC7 | 120.0° | 119.8° |
| C7 | C8 | C9 | 119.7° | 119.7° |
| C7 | C8 | C1 | 120.0° | 118.8° |
| O1 | S | O2 | 109.0° | 125.3° |
| O1 | S | N | 109.1° | 105.8° |
| O2 | S | N | 108.5° | 105.8° |
| S | N | H1N | 106.8° | 120.0° |
| S | N | H2N | 113.2° | 120.0° |
| C9 | C8 | C1 | 120.2° | 121.5° |
| C8 | C9 | C3 | 119.4° | 121.0° |
| C8 | C1 | N1 | 114.1° | 110.7° |
| C8 | C1 | HC11 | 110.5° | 109.3° |
| C8 | C1 | HC12 | 110.5° | 109.2° |
| C9 | C3 | C2 | 110.1° | 109.5° |
| C9 | C3 | HC31 | 112.0° | 109.5° |
| C9 | C3 | HC32 | 112.0° | 109.5° |
| H1N | N | H2N | 113.3° | 119.9° |
| N1 | C1 | HC11 | 110.5° | 109.3° |
| N1 | C1 | HC12 | 110.5° | 109.2° |
| C1 | N1 | C2 | 114.0° | 106.8° |
| C1 | N1 | HN1 | 110.6° | 106.7° |
| HC11 | C1 | HC12 | 99.8° | 109.2° |
| C3 | C2 | N1 | 106.1° | 108.7° |
| C3 | C2 | HC21 | 113.5° | 109.7° |
| C3 | C2 | HC22 | 113.5° | 109.5° |
| C2 | C3 | HC31 | 112.0° | 109.5° |
| C2 | C3 | HC32 | 111.9° | 109.5° |
| N1 | C2 | HC21 | 113.5° | 109.6° |
| N1 | C2 | HC22 | 113.5° | 109.6° |
| C2 | N1 | HN1 | 110.5° | 106.6° |
| HC21 | C2 | HC22 | 96.9° | 109.7° |
| HC31 | C3 | HC32 | 98.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C9 | HC4 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | S | 179.8° | 180.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.0° |
| C5 | C4 | C9 | C3 | 169.2° | 179.9° |
| C9 | C4 | C5 | C6 | 0.0° | 0.0° |
| C9 | C4 | C5 | HC5 | 180.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.1° | 0.3° |
| C4 | C9 | C8 | C3 | 169.2° | 179.9° |
| C4 | C9 | C8 | C1 | 175.5° | 179.9° |
| C4 | C9 | C3 | C2 | 151.7° | 164.6° |
| C4 | C9 | C3 | HC31 | 83.1° | 75.3° |
| C4 | C9 | C3 | HC32 | 26.4° | 44.6° |
| HC4 | C4 | C5 | C6 | 179.9° | 179.9° |
| HC4 | C4 | C5 | HC5 | 0.0° | 0.1° |
| HC4 | C4 | C9 | C8 | 180.0° | 180.0° |
| HC4 | C4 | C9 | C3 | 10.9° | 0.0° |
| C5 | C6 | C7 | S | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 0.1° | 0.6° |
| C5 | C6 | C7 | HC7 | 179.9° | 179.7° |
| C5 | C6 | S | O1 | 24.0° | 22.6° |
| C5 | C6 | S | O2 | 98.3° | 157.3° |
| C5 | C6 | S | N | 142.8° | 90.1° |
| HC5 | C5 | C6 | C7 | 180.0° | 179.8° |
| HC5 | C5 | C6 | S | 0.2° | 0.1° |
| C6 | C7 | C8 | HC7 | 180.0° | 179.7° |
| C7 | C6 | S | O1 | 155.8° | 157.1° |
| C7 | C6 | S | O2 | 81.8° | 22.4° |
| C7 | C6 | S | N | 37.0° | 90.2° |
| C6 | C7 | C8 | C9 | 0.1° | 0.6° |
| C6 | C7 | C8 | C1 | 175.5° | 179.8° |
| S | C6 | C7 | C8 | 179.7° | 179.7° |
| S | C6 | C7 | HC7 | 0.3° | 0.0° |
| C6 | S | O1 | O2 | 124.3° | 123.1° |
| C6 | S | O1 | N | 117.4° | 113.8° |
| C6 | S | O2 | N | 117.9° | 113.8° |
| C6 | S | N | H1N | 180.0° | 179.9° |
| C6 | S | N | H2N | 54.7° | 0.4° |
| C7 | C8 | C9 | C1 | 175.4° | 179.6° |
| C7 | C8 | C9 | C3 | 169.3° | 179.8° |
| C7 | C8 | C1 | N1 | 170.1° | 159.7° |
| C7 | C8 | C1 | HC11 | 64.7° | 39.3° |
| C7 | C8 | C1 | HC12 | 44.9° | 80.0° |
| HC7 | C7 | C8 | C9 | 179.9° | 179.7° |
| HC7 | C7 | C8 | C1 | 4.5° | 0.1° |
| O1 | S | O2 | N | 118.7° | 123.1° |
| O1 | S | N | H1N | 60.0° | 67.4° |
| O1 | S | N | H2N | 174.7° | 112.4° |
| O2 | S | N | H1N | 58.7° | 67.4° |
| O2 | S | N | H2N | 66.7° | 112.9° |
| S | N | H1N | H2N | 125.3° | 179.7° |
| C9 | C8 | C1 | N1 | 14.5° | 20.6° |
| C9 | C8 | C1 | HC11 | 110.7° | 141.1° |
| C9 | C8 | C1 | HC12 | 139.8° | 99.6° |
| C8 | C9 | C3 | C2 | 39.2° | 15.5° |
| C8 | C9 | C3 | HC31 | 86.1° | 104.6° |
| C8 | C9 | C3 | HC32 | 164.4° | 135.5° |
| C1 | C8 | C9 | C3 | 15.3° | 0.2° |
| C8 | C1 | N1 | HC11 | 125.2° | 120.4° |
| C8 | C1 | N1 | HC12 | 125.2° | 120.3° |
| C8 | C1 | HC11 | HC12 | 116.4° | 119.4° |
| C8 | C1 | N1 | C2 | 39.9° | 56.4° |
| C8 | C1 | N1 | HN1 | 85.3° | 170.1° |
| C9 | C3 | C2 | HC31 | 125.3° | 120.0° |
| C9 | C3 | C2 | HC32 | 125.3° | 120.0° |
| C9 | C3 | C2 | N1 | 60.9° | 51.8° |
| C9 | C3 | C2 | HC21 | 173.8° | 171.6° |
| C9 | C3 | C2 | HC22 | 64.4° | 67.9° |
| C9 | C3 | HC31 | HC32 | 117.9° | 120.0° |
| N1 | C1 | HC11 | HC12 | 116.4° | 119.3° |
| C1 | N1 | C2 | C3 | 63.6° | 74.5° |
| C1 | N1 | C2 | HN1 | 125.3° | 113.8° |
| C1 | N1 | C2 | HC21 | 171.2° | 165.6° |
| C1 | N1 | C2 | HC22 | 61.8° | 45.1° |
| HC11 | C1 | N1 | C2 | 85.3° | 176.8° |
| HC11 | C1 | N1 | HN1 | 149.5° | 69.5° |
| HC12 | C1 | N1 | C2 | 165.2° | 63.9° |
| HC12 | C1 | N1 | HN1 | 39.9° | 49.8° |
| C3 | C2 | N1 | HC21 | 125.3° | 119.8° |
| C3 | C2 | N1 | HC22 | 125.3° | 119.7° |
| C3 | C2 | HC21 | HC22 | 119.4° | 120.3° |
| C2 | C3 | HC31 | HC32 | 117.8° | 120.0° |
| C3 | C2 | N1 | HN1 | 61.7° | 171.7° |
| N1 | C2 | HC21 | HC22 | 119.4° | 120.4° |
| N1 | C2 | C3 | HC31 | 64.4° | 68.2° |
| N1 | C2 | C3 | HC32 | 173.8° | 171.8° |
| HC21 | C2 | C3 | HC31 | 60.9° | 51.6° |
| HC21 | C2 | C3 | HC32 | 48.5° | 68.4° |
| HC21 | C2 | N1 | HN1 | 63.5° | 51.8° |
| HC22 | C2 | C3 | HC31 | 170.3° | 172.1° |
| HC22 | C2 | C3 | HC32 | 60.9° | 52.1° |
| HC22 | C2 | N1 | HN1 | 172.9° | 68.6° |
