SCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| C7 | O2 | doub | 1.22Å | 1.25Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | O3 | sing | 1.34Å | 1.42Å | |
| C8 | O4 | doub | 1.21Å | 1.19Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| N1 | O3 | sing | 1.22Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.8° | 119.6° |
| C2 | C1 | C7 | 118.5° | 120.2° |
| C1 | C2 | C3 | 121.7° | 119.7° |
| C1 | C2 | O1 | 121.4° | 120.1° |
| C6 | C1 | C7 | 123.6° | 120.2° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C1 | C7 | N1 | 118.9° | 120.0° |
| C1 | C7 | O2 | 120.4° | 120.0° |
| C3 | C2 | O1 | 117.0° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | H3 | 121.3° | 120.0° |
| C2 | O1 | HO1 | 121.3° | 106.8° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.4° |
| C3 | C4 | H4 | 119.8° | 119.8° |
| C5 | C4 | H4 | 120.4° | 119.8° |
| C4 | C5 | C6 | 121.5° | 120.3° |
| C4 | C5 | H5 | 118.1° | 119.8° |
| C6 | C5 | H5 | 120.4° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| N1 | C7 | O2 | 120.7° | 120.0° |
| C7 | N1 | O3 | 115.3° | 120.0° |
| C7 | N1 | HN1 | 119.7° | 120.0° |
| C9 | C8 | O3 | 110.4° | 120.1° |
| C9 | C8 | O4 | 126.5° | 119.9° |
| C8 | C9 | H91 | 110.4° | 109.6° |
| C8 | C9 | H92 | 111.8° | 109.5° |
| C8 | C9 | H93 | 111.8° | 109.5° |
| O3 | C8 | O4 | 123.1° | 120.0° |
| C8 | O3 | N1 | 113.0° | 120.1° |
| H91 | C9 | H92 | 112.0° | 109.4° |
| H91 | C9 | H93 | 111.8° | 109.5° |
| H92 | C9 | H93 | 98.5° | 109.4° |
| O3 | N1 | HN1 | 125.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | O1 | 180.0° | 179.3° |
| C1 | C2 | C3 | C4 | 0.0° | 0.7° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | C7 | N1 | 120.1° | 179.7° |
| C2 | C1 | C7 | O2 | 59.0° | 0.3° |
| C1 | C2 | O1 | HO1 | 180.0° | 90.6° |
| C6 | C1 | C2 | C3 | 0.0° | 0.6° |
| C6 | C1 | C2 | O1 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C7 | N1 | 59.9° | 0.0° |
| C6 | C1 | C7 | O2 | 120.9° | 180.0° |
| C7 | C1 | C2 | C3 | 180.0° | 179.7° |
| C7 | C1 | C2 | O1 | 0.0° | 0.4° |
| C7 | C1 | C6 | C5 | 179.9° | 180.0° |
| C7 | C1 | C6 | H6 | 0.1° | 0.0° |
| C1 | C7 | N1 | O2 | 179.1° | 180.0° |
| C1 | C7 | N1 | O3 | 178.9° | 180.0° |
| C1 | C7 | N1 | HN1 | 1.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C3 | C2 | O1 | HO1 | 0.0° | 90.1° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | C2 | C3 | H3 | 0.1° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | N1 | O3 | C8 | 147.7° | 180.0° |
| C7 | N1 | O3 | HN1 | 180.0° | 179.9° |
| O2 | C7 | N1 | O3 | 0.3° | 0.0° |
| O2 | C7 | N1 | HN1 | 179.8° | 179.9° |
| C9 | C8 | O3 | O4 | 179.7° | 180.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.2° | 120.1° |
| C8 | C9 | H92 | H93 | 117.8° | 120.0° |
| C9 | C8 | O3 | N1 | 179.4° | 180.0° |
| O3 | C8 | C9 | H91 | 179.9° | 180.0° |
| O3 | C8 | C9 | H92 | 54.7° | 60.0° |
| O3 | C8 | C9 | H93 | 54.8° | 59.9° |
| C8 | O3 | N1 | HN1 | 32.3° | 0.1° |
| O4 | C8 | C9 | H91 | 0.3° | 0.0° |
| O4 | C8 | C9 | H92 | 125.6° | 120.0° |
| O4 | C8 | C9 | H93 | 124.9° | 120.0° |
| O4 | C8 | O3 | N1 | 0.3° | 0.0° |
| H91 | C9 | H92 | H93 | 117.8° | 119.9° |
