SLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| C | C1 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| O1 | C5 | sing | 1.43Å | 1.40Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 118.7° | 120.0° |
| O | C | C1 | 122.6° | 120.0° |
| N | C | C1 | 118.7° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| C | C1 | C2 | 119.9° | 120.2° |
| C | C1 | C9 | 119.3° | 120.1° |
| C2 | C1 | C9 | 120.8° | 119.7° |
| C1 | C2 | C3 | 120.4° | 119.8° |
| C1 | C2 | H9 | 119.8° | 120.1° |
| C1 | C9 | C8 | 119.2° | 120.2° |
| C1 | C9 | H11 | 120.4° | 119.9° |
| C2 | C3 | C4 | 118.6° | 120.4° |
| C3 | C2 | H9 | 119.8° | 120.1° |
| C2 | C3 | H10 | 120.7° | 119.8° |
| C9 | C8 | C4 | 119.2° | 120.0° |
| C9 | C8 | C7 | 120.3° | 118.6° |
| C8 | C9 | H11 | 120.4° | 119.9° |
| C3 | C4 | C8 | 121.8° | 119.9° |
| C3 | C4 | O1 | 114.7° | 118.3° |
| C4 | C3 | H10 | 120.7° | 119.8° |
| C8 | C4 | O1 | 123.5° | 121.7° |
| C4 | C8 | C7 | 120.4° | 121.4° |
| C4 | O1 | C5 | 116.1° | 117.9° |
| C8 | C7 | C6 | 109.8° | 109.7° |
| C8 | C7 | H5 | 109.4° | 109.4° |
| C8 | C7 | H6 | 109.4° | 109.4° |
| O1 | C5 | C6 | 111.3° | 108.4° |
| O1 | C5 | H1 | 109.0° | 109.7° |
| O1 | C5 | H2 | 109.0° | 109.7° |
| C7 | C6 | C5 | 107.5° | 108.2° |
| C7 | C6 | H3 | 110.0° | 109.7° |
| C7 | C6 | H4 | 110.0° | 109.8° |
| C6 | C7 | H5 | 109.4° | 109.4° |
| C6 | C7 | H6 | 109.4° | 109.4° |
| C6 | C5 | H1 | 109.0° | 109.7° |
| C6 | C5 | H2 | 109.0° | 109.7° |
| C5 | C6 | H3 | 110.0° | 109.7° |
| C5 | C6 | H4 | 110.0° | 109.7° |
| H1 | C5 | H2 | 109.4° | 109.7° |
| H3 | C6 | H4 | 109.5° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | N | H8 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C1 | 179.9° | 180.0° |
| O | C | C1 | C2 | 22.1° | 180.0° |
| O | C | C1 | C9 | 157.6° | 0.4° |
| O | C | N | H7 | 0.0° | 180.0° |
| O | C | N | H8 | 180.0° | 0.0° |
| N | C | C1 | C2 | 158.0° | 0.0° |
| N | C | C1 | C9 | 22.2° | 179.6° |
| C | N | H7 | H8 | 180.0° | 179.9° |
| C | C1 | C2 | C9 | 179.8° | 179.6° |
| C | C1 | C2 | C3 | 179.9° | 180.0° |
| C | C1 | C9 | C8 | 180.0° | 179.9° |
| C1 | C | N | H7 | 179.9° | 0.1° |
| C1 | C | N | H8 | 0.1° | 180.0° |
| C | C1 | C2 | H9 | 0.1° | 0.1° |
| C | C1 | C9 | H11 | 0.0° | 0.4° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C2 | C1 | C9 | C8 | 0.2° | 0.3° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C1 | C2 | C3 | H10 | 179.6° | 179.7° |
| C2 | C1 | C9 | H11 | 179.8° | 180.0° |
| C9 | C1 | C2 | C3 | 0.3° | 0.4° |
| C1 | C9 | C8 | H11 | 180.0° | 179.7° |
| C1 | C9 | C8 | C4 | 0.6° | 0.2° |
| C1 | C9 | C8 | C7 | 178.5° | 179.8° |
| C9 | C1 | C2 | H9 | 179.7° | 179.7° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | C8 | 1.3° | 0.1° |
| C2 | C3 | C4 | O1 | 176.3° | 179.6° |
| C9 | C8 | C4 | C3 | 1.4° | 0.1° |
| C9 | C8 | C4 | C7 | 179.1° | 180.0° |
| C9 | C8 | C4 | O1 | 176.0° | 179.6° |
| C9 | C8 | C7 | C6 | 162.4° | 162.2° |
| C9 | C8 | C7 | H5 | 77.6° | 42.2° |
| C9 | C8 | C7 | H6 | 42.3° | 77.7° |
| C3 | C4 | C8 | O1 | 177.4° | 179.7° |
| C3 | C4 | C8 | C7 | 177.7° | 179.9° |
| C3 | C4 | O1 | C5 | 167.8° | 163.1° |
| C4 | C3 | C2 | H9 | 179.5° | 179.8° |
| C8 | C4 | O1 | C5 | 9.8° | 17.2° |
| C4 | C8 | C7 | C6 | 16.7° | 17.8° |
| C4 | C8 | C7 | H5 | 103.4° | 137.8° |
| C4 | C8 | C7 | H6 | 136.7° | 102.3° |
| C8 | C4 | C3 | H10 | 178.7° | 179.8° |
| C4 | C8 | C9 | H11 | 179.4° | 179.9° |
| O1 | C4 | C8 | C7 | 4.9° | 0.4° |
| C4 | O1 | C5 | C6 | 44.9° | 49.3° |
| C4 | O1 | C5 | H1 | 165.2° | 70.4° |
| C4 | O1 | C5 | H2 | 75.3° | 169.0° |
| O1 | C4 | C3 | H10 | 3.7° | 0.5° |
| C8 | C7 | C6 | H5 | 120.1° | 120.1° |
| C8 | C7 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | C6 | C5 | 48.3° | 48.2° |
| C8 | C7 | C6 | H3 | 167.9° | 71.5° |
| C8 | C7 | C6 | H4 | 71.4° | 167.9° |
| C8 | C7 | H5 | H6 | 119.8° | 119.9° |
| C7 | C8 | C9 | H11 | 1.5° | 0.1° |
| O1 | C5 | C6 | C7 | 65.0° | 64.8° |
| O1 | C5 | C6 | H1 | 120.3° | 119.7° |
| O1 | C5 | C6 | H2 | 120.3° | 119.7° |
| O1 | C5 | H1 | H2 | 119.1° | 120.5° |
| O1 | C5 | C6 | H3 | 175.3° | 54.9° |
| O1 | C5 | C6 | H4 | 54.7° | 175.5° |
| C7 | C6 | C5 | H3 | 119.7° | 119.7° |
| C7 | C6 | C5 | H4 | 119.7° | 119.7° |
| C7 | C6 | C5 | H1 | 174.7° | 55.0° |
| C7 | C6 | C5 | H2 | 55.3° | 175.5° |
| C7 | C6 | H3 | H4 | 120.9° | 120.6° |
| C6 | C7 | H5 | H6 | 119.8° | 119.9° |
| C6 | C5 | H1 | H2 | 119.2° | 120.5° |
| C5 | C6 | H3 | H4 | 120.9° | 120.6° |
| C5 | C6 | C7 | H5 | 71.8° | 168.3° |
| C5 | C6 | C7 | H6 | 168.3° | 71.8° |
| H1 | C5 | C6 | H3 | 55.0° | 174.6° |
| H1 | C5 | C6 | H4 | 65.6° | 64.8° |
| H2 | C5 | C6 | H3 | 64.4° | 64.9° |
| H2 | C5 | C6 | H4 | 175.0° | 55.7° |
| H3 | C6 | C7 | H5 | 47.9° | 48.6° |
| H3 | C6 | C7 | H6 | 72.0° | 168.5° |
| H4 | C6 | C7 | H5 | 168.5° | 72.0° |
| H4 | C6 | C7 | H6 | 48.6° | 47.9° |
| H9 | C2 | C3 | H10 | 0.5° | 0.3° |
