XOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.57Å | 1.49Å | |
| C7 | C1 | sing | 1.54Å | 1.51Å | |
| C7 | C4 | sing | 1.51Å | 1.48Å | |
| C8 | C1 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.42Å | 1.37Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O1 | doub | 1.21Å | 1.26Å | |
| C6 | O2 | sing | 1.35Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C1 | 59.7° | 59.0° |
| C8 | C7 | C4 | 125.0° | 119.1° |
| C7 | C8 | C1 | 60.7° | 59.4° |
| C8 | C7 | H4 | 116.9° | 119.0° |
| C7 | C8 | H5 | 119.9° | 117.4° |
| C7 | C8 | H6 | 119.9° | 117.5° |
| C1 | C7 | C4 | 103.7° | 106.8° |
| C7 | C1 | C8 | 59.6° | 61.6° |
| C7 | C1 | C2 | 108.3° | 104.4° |
| C7 | C1 | H1 | 118.6° | 121.8° |
| C1 | C7 | H4 | 116.5° | 121.1° |
| C7 | C4 | N1 | 138.9° | 142.0° |
| C7 | C4 | C3 | 113.2° | 110.8° |
| C4 | C7 | H4 | 117.1° | 117.6° |
| C8 | C1 | C2 | 118.7° | 118.4° |
| C8 | C1 | H1 | 119.0° | 119.5° |
| C1 | C8 | H5 | 119.9° | 117.7° |
| C1 | C8 | H6 | 119.9° | 117.8° |
| C1 | C2 | C3 | 104.0° | 106.7° |
| C2 | C1 | H1 | 118.1° | 117.6° |
| C1 | C2 | H2 | 110.8° | 110.1° |
| C1 | C2 | H3 | 110.8° | 110.0° |
| N1 | C4 | C3 | 107.9° | 107.2° |
| C4 | N1 | N2 | 108.7° | 110.2° |
| C4 | N1 | H7 | 125.6° | 125.0° |
| C4 | C3 | C2 | 109.8° | 111.3° |
| C4 | C3 | C5 | 106.7° | 105.8° |
| N1 | N2 | C5 | 107.7° | 110.0° |
| N2 | N1 | H7 | 125.7° | 124.8° |
| C2 | C3 | C5 | 143.5° | 143.0° |
| C3 | C2 | H2 | 110.8° | 110.0° |
| C3 | C2 | H3 | 110.8° | 110.0° |
| C3 | C5 | N2 | 109.0° | 106.8° |
| C3 | C5 | C6 | 129.2° | 126.6° |
| N2 | C5 | C6 | 121.8° | 126.6° |
| C5 | C6 | O1 | 118.5° | 120.0° |
| C5 | C6 | O2 | 118.4° | 120.0° |
| O1 | C6 | O2 | 123.0° | 120.0° |
| C6 | O2 | H8 | 109.5° | 117.0° |
| H2 | C2 | H3 | 109.5° | 110.0° |
| H5 | C8 | H6 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C1 | C4 | 122.7° | 114.3° |
| C8 | C7 | C1 | H4 | 107.1° | 107.4° |
| C8 | C7 | C4 | H4 | 167.7° | 156.6° |
| C7 | C8 | C1 | H5 | 109.7° | 107.1° |
| C7 | C8 | C1 | H6 | 109.7° | 107.1° |
| C8 | C7 | C1 | C2 | 113.1° | 114.8° |
| C8 | C7 | C4 | N1 | 123.9° | 116.2° |
| C8 | C7 | C4 | C3 | 56.5° | 63.8° |
| C8 | C7 | C1 | H1 | 108.6° | 108.9° |
| C7 | C8 | H5 | H6 | 144.3° | 145.5° |
| C1 | C7 | C4 | H4 | 129.9° | 140.0° |
| C7 | C1 | C2 | H1 | 138.6° | 138.5° |
| C1 | C7 | C4 | N1 | 173.7° | 179.6° |
| C1 | C7 | C4 | C3 | 5.9° | 0.4° |
| C7 | C1 | C2 | C3 | 9.9° | 0.5° |
| C7 | C1 | C2 | H2 | 109.2° | 119.8° |
| C7 | C1 | C2 | H3 | 129.0° | 118.8° |
| C4 | C7 | C1 | C2 | 9.7° | 0.5° |
| C7 | C4 | N1 | C3 | 179.6° | 180.0° |
| C7 | C4 | N1 | N2 | 179.8° | 179.9° |
| C7 | C4 | C3 | C2 | 0.4° | 0.1° |
| C7 | C4 | C3 | C5 | 179.9° | 179.9° |
| C4 | C7 | C1 | H1 | 128.7° | 136.8° |
| C4 | C7 | C8 | H5 | 23.9° | 159.5° |
| C4 | C7 | C8 | H6 | 164.5° | 14.7° |
| C7 | C4 | N1 | H7 | 0.2° | 0.0° |
| C8 | C1 | C2 | H1 | 156.7° | 156.3° |
| C8 | C1 | C2 | C3 | 74.7° | 64.8° |
| C8 | C1 | C2 | H2 | 44.5° | 54.6° |
| C8 | C1 | C2 | H3 | 166.2° | 176.0° |
| C1 | C8 | H5 | H6 | 144.4° | 146.6° |
| C1 | C2 | C3 | C4 | 6.4° | 0.3° |
| C1 | C2 | C3 | H2 | 119.1° | 119.4° |
| C1 | C2 | C3 | H3 | 119.1° | 119.3° |
| C1 | C2 | C3 | C5 | 174.0° | 179.8° |
| C1 | C2 | H2 | H3 | 122.6° | 121.4° |
| C2 | C1 | C7 | H4 | 139.8° | 137.8° |
| C2 | C1 | C8 | H5 | 14.2° | 161.3° |
| C2 | C1 | C8 | H6 | 154.9° | 15.4° |
| C4 | N1 | N2 | H7 | 180.0° | 179.9° |
| N1 | C4 | C3 | C2 | 179.9° | 179.9° |
| N1 | C4 | C3 | C5 | 0.2° | 0.1° |
| C4 | N1 | N2 | C5 | 0.1° | 0.0° |
| N1 | C4 | C7 | H4 | 43.8° | 40.3° |
| C3 | C4 | N1 | N2 | 0.2° | 0.1° |
| C4 | C3 | C2 | C5 | 179.6° | 180.0° |
| C4 | C3 | C5 | N2 | 0.1° | 0.1° |
| C4 | C3 | C5 | C6 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 112.8° | 119.6° |
| C4 | C3 | C2 | H3 | 125.5° | 119.1° |
| C3 | C4 | C7 | H4 | 135.8° | 139.6° |
| C3 | C4 | N1 | H7 | 179.8° | 180.0° |
| N1 | N2 | C5 | C3 | 0.0° | 0.0° |
| N1 | N2 | C5 | C6 | 179.9° | 180.0° |
| C2 | C3 | C5 | N2 | 179.7° | 180.0° |
| C2 | C3 | C5 | C6 | 0.4° | 0.1° |
| C3 | C2 | C1 | H1 | 128.7° | 139.0° |
| C3 | C2 | H2 | H3 | 122.5° | 121.3° |
| C3 | C5 | N2 | C6 | 179.9° | 180.0° |
| C3 | C5 | C6 | O1 | 0.1° | 0.0° |
| C3 | C5 | C6 | O2 | 179.9° | 180.0° |
| C5 | C3 | C2 | H2 | 66.8° | 60.4° |
| C5 | C3 | C2 | H3 | 54.9° | 60.9° |
| N2 | C5 | C6 | O1 | 179.8° | 180.0° |
| N2 | C5 | C6 | O2 | 0.0° | 0.1° |
| C5 | N2 | N1 | H7 | 179.9° | 179.9° |
| C5 | C6 | O1 | O2 | 179.8° | 179.9° |
| C5 | C6 | O2 | H8 | 179.8° | 180.0° |
| O1 | C6 | O2 | H8 | 0.0° | 0.1° |
| H1 | C1 | C2 | H2 | 112.2° | 101.7° |
| H1 | C1 | C2 | H3 | 9.5° | 19.7° |
| H1 | C1 | C7 | H4 | 1.5° | 1.5° |
| H1 | C1 | C8 | H5 | 142.3° | 5.4° |
| H1 | C1 | C8 | H6 | 1.6° | 140.4° |
| H4 | C7 | C8 | H5 | 143.8° | 3.3° |
| H4 | C7 | C8 | H6 | 3.2° | 141.6° |
