NXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.21Å | 1.22Å | |
| O | C | sing | 1.35Å | 1.30Å | |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.46Å | 1.46Å | Aromatic |
| C2 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.50Å | 1.47Å | |
| C8 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| O | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O | 122.9° | 120.0° |
| O1 | C | C1 | 122.2° | 120.0° |
| O | C | C1 | 115.0° | 120.0° |
| C | O | H10 | 109.5° | 117.0° |
| C | C1 | C2 | 124.8° | 127.3° |
| C | C1 | C8 | 129.4° | 127.3° |
| C2 | C1 | C8 | 105.7° | 105.3° |
| C1 | C2 | O2 | 111.0° | 108.5° |
| C1 | C2 | H9 | 124.5° | 125.8° |
| C1 | C8 | C7 | 135.2° | 128.6° |
| C1 | C8 | C3 | 105.9° | 106.5° |
| C2 | O2 | C3 | 106.7° | 110.9° |
| O2 | C2 | H9 | 124.5° | 125.7° |
| C7 | C8 | C3 | 118.8° | 125.0° |
| C8 | C7 | C6 | 117.8° | 108.3° |
| C8 | C7 | H1 | 107.4° | 109.7° |
| C8 | C7 | H2 | 107.3° | 109.7° |
| C8 | C3 | O2 | 110.6° | 108.9° |
| C8 | C3 | C4 | 126.7° | 123.6° |
| O2 | C3 | C4 | 122.6° | 127.5° |
| C7 | C6 | C5 | 114.0° | 109.3° |
| C6 | C7 | H1 | 107.3° | 109.7° |
| C6 | C7 | H2 | 107.4° | 109.7° |
| C7 | C6 | H3 | 108.3° | 109.5° |
| C7 | C6 | H4 | 108.4° | 109.5° |
| C3 | C4 | C5 | 110.6° | 108.4° |
| C3 | C4 | H7 | 109.2° | 109.7° |
| C3 | C4 | H8 | 109.2° | 109.9° |
| C6 | C5 | C4 | 112.2° | 109.6° |
| C5 | C6 | H3 | 108.3° | 109.5° |
| C5 | C6 | H4 | 108.3° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.4° |
| C6 | C5 | H6 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.8° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.6° |
| C5 | C4 | H8 | 109.2° | 109.6° |
| H1 | C7 | H2 | 109.5° | 109.7° |
| H3 | C6 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O | C1 | 179.9° | 180.0° |
| O1 | C | C1 | C2 | 14.9° | 179.9° |
| O1 | C | C1 | C8 | 161.2° | 0.0° |
| O1 | C | O | H10 | 0.0° | 0.0° |
| O | C | C1 | C2 | 165.0° | 0.1° |
| O | C | C1 | C8 | 18.9° | 180.0° |
| C | C1 | C2 | C8 | 176.9° | 179.9° |
| C | C1 | C2 | O2 | 176.3° | 179.9° |
| C | C1 | C8 | C7 | 1.6° | 0.0° |
| C | C1 | C8 | C3 | 175.4° | 180.0° |
| C | C1 | C2 | H9 | 3.7° | 0.0° |
| C1 | C | O | H10 | 179.9° | 180.0° |
| C1 | C2 | O2 | H9 | 180.0° | 180.0° |
| C2 | C1 | C8 | C7 | 178.2° | 179.9° |
| C2 | C1 | C8 | C3 | 1.3° | 0.1° |
| C1 | C2 | O2 | C3 | 0.3° | 0.1° |
| C8 | C1 | C2 | O2 | 0.6° | 0.0° |
| C1 | C8 | C7 | C3 | 176.7° | 180.0° |
| C1 | C8 | C3 | O2 | 1.5° | 0.1° |
| C1 | C8 | C7 | C6 | 171.6° | 163.8° |
| C1 | C8 | C3 | C4 | 175.1° | 179.9° |
| C1 | C8 | C7 | H1 | 50.4° | 44.0° |
| C1 | C8 | C7 | H2 | 67.2° | 76.5° |
| C8 | C1 | C2 | H9 | 179.4° | 180.0° |
| C2 | O2 | C3 | C8 | 1.2° | 0.1° |
| C2 | O2 | C3 | C4 | 175.6° | 179.9° |
| C7 | C8 | C3 | O2 | 179.1° | 179.9° |
| C8 | C7 | C6 | H1 | 121.2° | 119.7° |
| C8 | C7 | C6 | H2 | 121.2° | 119.7° |
| C7 | C8 | C3 | C4 | 2.5° | 0.1° |
| C8 | C7 | C6 | C5 | 29.3° | 49.3° |
| C8 | C7 | H1 | H2 | 116.2° | 120.6° |
| C8 | C7 | C6 | H3 | 91.4° | 169.2° |
| C8 | C7 | C6 | H4 | 149.9° | 70.7° |
| C8 | C3 | O2 | C4 | 176.7° | 180.0° |
| C3 | C8 | C7 | C6 | 5.1° | 16.2° |
| C8 | C3 | C4 | C5 | 23.6° | 16.9° |
| C3 | C8 | C7 | H1 | 126.3° | 135.9° |
| C3 | C8 | C7 | H2 | 116.1° | 103.5° |
| C8 | C3 | C4 | H7 | 143.7° | 136.5° |
| C8 | C3 | C4 | H8 | 96.6° | 102.9° |
| O2 | C3 | C4 | C5 | 160.2° | 163.1° |
| O2 | C3 | C4 | H7 | 40.1° | 43.5° |
| O2 | C3 | C4 | H8 | 79.6° | 77.1° |
| C3 | O2 | C2 | H9 | 179.7° | 180.0° |
| C7 | C6 | C5 | H3 | 120.7° | 119.9° |
| C7 | C6 | C5 | H4 | 120.7° | 119.9° |
| C7 | C6 | C5 | C4 | 50.3° | 69.8° |
| C6 | C7 | H1 | H2 | 116.2° | 120.5° |
| C7 | C6 | H3 | H4 | 118.0° | 120.0° |
| C7 | C6 | C5 | H5 | 170.7° | 50.2° |
| C7 | C6 | C5 | H6 | 70.1° | 170.1° |
| C3 | C4 | C5 | C6 | 45.8° | 50.2° |
| C3 | C4 | C5 | H7 | 120.2° | 119.7° |
| C3 | C4 | C5 | H8 | 120.2° | 119.9° |
| C3 | C4 | C5 | H5 | 166.2° | 69.8° |
| C3 | C4 | C5 | H6 | 74.6° | 170.3° |
| C3 | C4 | H7 | H8 | 119.5° | 120.7° |
| C6 | C5 | C4 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H6 | 120.4° | 120.1° |
| C5 | C6 | C7 | H1 | 150.5° | 169.0° |
| C5 | C6 | C7 | H2 | 91.9° | 70.5° |
| C5 | C6 | H3 | H4 | 118.0° | 120.1° |
| C6 | C5 | H5 | H6 | 118.8° | 119.9° |
| C6 | C5 | C4 | H7 | 166.0° | 169.9° |
| C6 | C5 | C4 | H8 | 74.3° | 69.8° |
| C4 | C5 | C6 | H3 | 70.3° | 170.3° |
| C4 | C5 | C6 | H4 | 171.0° | 50.1° |
| C4 | C5 | H5 | H6 | 118.7° | 120.0° |
| C5 | C4 | H7 | H8 | 119.5° | 120.3° |
| H1 | C7 | C6 | H3 | 29.8° | 71.1° |
| H1 | C7 | C6 | H4 | 88.8° | 49.0° |
| H2 | C7 | C6 | H3 | 147.4° | 49.5° |
| H2 | C7 | C6 | H4 | 28.8° | 169.6° |
| H3 | C6 | C5 | H5 | 50.1° | 69.7° |
| H3 | C6 | C5 | H6 | 169.3° | 50.2° |
| H4 | C6 | C5 | H5 | 68.6° | 170.1° |
| H4 | C6 | C5 | H6 | 50.6° | 70.0° |
| H5 | C5 | C4 | H7 | 73.6° | 49.9° |
| H5 | C5 | C4 | H8 | 46.0° | 170.3° |
| H6 | C5 | C4 | H7 | 45.6° | 70.1° |
| H6 | C5 | C4 | H8 | 165.2° | 50.3° |
