USJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | N | sing | 1.48Å | 1.48Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| O | C8 | sing | 1.43Å | 1.42Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| N | C8 | sing | 1.48Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C4 | C3 | C2 | 117.6° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H12 | 121.2° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C3 | C2 | C1 | 127.7° | 131.8° |
| C3 | C2 | C7 | 121.6° | 120.0° |
| C2 | C3 | H12 | 121.2° | 120.0° |
| C5 | C6 | C7 | 117.5° | 120.1° |
| C6 | C5 | H2 | 119.7° | 120.1° |
| C5 | C6 | H3 | 121.2° | 120.0° |
| C1 | C2 | C7 | 110.6° | 108.2° |
| C2 | C1 | O1 | 111.9° | 110.2° |
| C2 | C1 | N | 103.0° | 105.7° |
| C2 | C1 | H6 | 109.3° | 110.3° |
| C2 | C7 | C6 | 122.0° | 119.9° |
| C2 | C7 | C8 | 111.3° | 108.3° |
| O1 | C1 | N | 113.2° | 110.2° |
| C1 | O1 | H5 | 109.5° | 114.0° |
| O1 | C1 | H6 | 110.0° | 110.2° |
| C1 | N | C | 111.7° | 111.0° |
| C1 | N | C8 | 108.0° | 103.9° |
| N | C1 | H6 | 109.2° | 110.2° |
| C6 | C7 | C8 | 126.7° | 131.8° |
| C7 | C6 | H3 | 121.2° | 119.9° |
| C7 | C8 | O | 108.2° | 110.2° |
| C7 | C8 | N | 103.0° | 105.7° |
| C7 | C8 | H4 | 109.9° | 110.1° |
| O | C8 | N | 115.3° | 110.3° |
| O | C8 | H4 | 110.5° | 110.1° |
| C8 | O | H11 | 109.5° | 114.0° |
| C | N | C8 | 114.3° | 111.0° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C8 | H4 | 109.6° | 110.2° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.5° | 0.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | C4 | C3 | H12 | 179.7° | 180.0° |
| C3 | C2 | C1 | C7 | 178.7° | 179.9° |
| C3 | C2 | C1 | O1 | 46.0° | 78.5° |
| C3 | C2 | C1 | N | 167.9° | 162.4° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C3 | C2 | C7 | C8 | 179.8° | 179.9° |
| C2 | C3 | C4 | H1 | 179.6° | 179.7° |
| C3 | C2 | C1 | H6 | 76.2° | 43.3° |
| C5 | C6 | C7 | C2 | 0.3° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.5° | 179.9° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C2 | C1 | O1 | N | 115.8° | 116.2° |
| C2 | C1 | O1 | H6 | 121.7° | 121.9° |
| C2 | C1 | N | H6 | 116.1° | 119.1° |
| C1 | C2 | C7 | C6 | 179.3° | 180.0° |
| C1 | C2 | C7 | C8 | 1.4° | 0.0° |
| C2 | C1 | N | C | 146.7° | 91.8° |
| C2 | C1 | N | C8 | 20.2° | 27.6° |
| C2 | C1 | O1 | H5 | 180.0° | 63.8° |
| C1 | C2 | C3 | H12 | 1.0° | 0.1° |
| C7 | C2 | C1 | O1 | 135.3° | 101.5° |
| C7 | C2 | C1 | N | 13.4° | 17.5° |
| C2 | C7 | C6 | C8 | 179.2° | 179.9° |
| C2 | C7 | C8 | O | 111.3° | 136.6° |
| C2 | C7 | C8 | N | 11.2° | 17.4° |
| C2 | C7 | C6 | H3 | 179.7° | 180.0° |
| C2 | C7 | C8 | H4 | 127.9° | 101.6° |
| C7 | C2 | C1 | H6 | 102.5° | 136.6° |
| C7 | C2 | C3 | H12 | 179.5° | 180.0° |
| O1 | C1 | N | H6 | 122.9° | 121.8° |
| O1 | C1 | N | C | 92.2° | 149.2° |
| O1 | C1 | N | C8 | 141.3° | 91.5° |
| C1 | N | C8 | C7 | 19.5° | 27.6° |
| C1 | N | C8 | O | 98.1° | 146.7° |
| C1 | N | C | C8 | 122.9° | 115.0° |
| C1 | N | C8 | H4 | 136.4° | 91.4° |
| N | C1 | O1 | H5 | 64.2° | 180.0° |
| C1 | N | C | H8 | 180.0° | 60.0° |
| C1 | N | C | H9 | 60.0° | 180.0° |
| C1 | N | C | H10 | 60.0° | 60.0° |
| C6 | C7 | C8 | O | 69.4° | 43.3° |
| C6 | C7 | C8 | N | 168.1° | 162.4° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 51.4° | 78.5° |
| C7 | C8 | O | N | 114.6° | 116.4° |
| C7 | C8 | O | H4 | 120.4° | 121.7° |
| C7 | C8 | N | C | 144.4° | 91.8° |
| C7 | C8 | N | H4 | 116.9° | 119.0° |
| C8 | C7 | C6 | H3 | 0.5° | 0.1° |
| C7 | C8 | O | H11 | 180.0° | 61.4° |
| O | C8 | N | C | 26.8° | 27.3° |
| O | C8 | N | H4 | 125.5° | 121.9° |
| C | N | C8 | H4 | 98.7° | 149.2° |
| C | N | C1 | H6 | 30.7° | 27.4° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C8 | N | C1 | H6 | 95.8° | 146.7° |
| C8 | N | C | H8 | 57.1° | 55.0° |
| C8 | N | C | H9 | 177.1° | 65.0° |
| C8 | N | C | H10 | 62.9° | 175.0° |
| N | C8 | O | H11 | 65.4° | 177.8° |
| H1 | C4 | C5 | H2 | 0.2° | 0.4° |
| H1 | C4 | C3 | H12 | 0.4° | 0.3° |
| H2 | C5 | C6 | H3 | 0.2° | 0.0° |
| H4 | C8 | O | H11 | 59.6° | 60.3° |
| H5 | O1 | C1 | H6 | 58.3° | 58.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
