XDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.59Å | |
| C7 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | C1 | doub | 1.38Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.41Å | |
| C8 | N1 | sing | 1.47Å | 1.53Å | |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C7 | C8 | 110.1° | 109.5° |
| O3 | C7 | C1 | 109.7° | 109.5° |
| C7 | O3 | H6 | 109.5° | 114.0° |
| O3 | C7 | H14 | 109.7° | 109.5° |
| C8 | C7 | C1 | 111.9° | 109.5° |
| C7 | C8 | N1 | 113.1° | 109.5° |
| C7 | C8 | H12 | 108.6° | 109.5° |
| C7 | C8 | H13 | 108.6° | 109.5° |
| C8 | C7 | H14 | 107.5° | 109.5° |
| C7 | C1 | C2 | 121.2° | 120.0° |
| C7 | C1 | C6 | 119.1° | 119.9° |
| C1 | C7 | H14 | 107.9° | 109.4° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| C2 | C3 | O1 | 123.1° | 120.1° |
| C2 | C3 | C4 | 118.3° | 119.9° |
| C3 | C2 | H1 | 120.3° | 120.0° |
| O1 | C3 | C4 | 118.6° | 120.0° |
| C3 | O1 | H4 | 109.5° | 114.0° |
| C8 | N1 | C9 | 118.9° | 111.0° |
| C8 | N1 | H10 | 107.0° | 111.0° |
| N1 | C8 | H12 | 108.6° | 109.5° |
| N1 | C8 | H13 | 108.5° | 109.4° |
| C1 | C6 | C5 | 120.3° | 120.1° |
| C1 | C6 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 121.7° | 119.8° |
| C3 | C4 | O2 | 120.3° | 120.1° |
| N1 | C9 | H7 | 109.5° | 109.5° |
| N1 | C9 | H8 | 109.5° | 109.5° |
| N1 | C9 | H9 | 109.5° | 109.5° |
| C9 | N1 | H10 | 107.1° | 111.0° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | H2 | 119.7° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C5 | C4 | O2 | 118.0° | 120.1° |
| C4 | C5 | H2 | 119.7° | 120.0° |
| C4 | O2 | H5 | 109.5° | 114.1° |
| H7 | C9 | H8 | 109.4° | 109.4° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C7 | C8 | C1 | 122.2° | 120.0° |
| O3 | C7 | C8 | H14 | 119.5° | 120.0° |
| O3 | C7 | C1 | H14 | 119.4° | 120.0° |
| O3 | C7 | C1 | C2 | 32.7° | 139.7° |
| O3 | C7 | C8 | N1 | 168.1° | 65.0° |
| O3 | C7 | C1 | C6 | 148.4° | 40.0° |
| O3 | C7 | C8 | H12 | 71.3° | 55.0° |
| O3 | C7 | C8 | H13 | 47.6° | 175.0° |
| C8 | C7 | C1 | H14 | 118.1° | 120.0° |
| C8 | C7 | C1 | C2 | 155.2° | 100.3° |
| C7 | C8 | N1 | H12 | 120.5° | 120.1° |
| C7 | C8 | N1 | H13 | 120.5° | 120.0° |
| C8 | C7 | C1 | C6 | 25.9° | 80.1° |
| C7 | C8 | N1 | C9 | 41.0° | 180.0° |
| C8 | C7 | O3 | H6 | 180.0° | 60.0° |
| C7 | C8 | N1 | H10 | 80.4° | 56.0° |
| C7 | C8 | H12 | H13 | 118.3° | 120.0° |
| C7 | C1 | C2 | C6 | 178.9° | 179.7° |
| C7 | C1 | C2 | C3 | 178.4° | 179.7° |
| C1 | C7 | C8 | N1 | 69.6° | 175.0° |
| C7 | C1 | C6 | C5 | 178.3° | 179.7° |
| C7 | C1 | C2 | H1 | 1.6° | 0.3° |
| C7 | C1 | C6 | H3 | 1.7° | 0.3° |
| C1 | C7 | O3 | H6 | 56.4° | 60.0° |
| C1 | C7 | C8 | H12 | 50.9° | 65.0° |
| C1 | C7 | C8 | H13 | 169.9° | 55.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 179.4° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | H3 | 179.4° | 180.0° |
| C2 | C1 | C7 | H14 | 86.7° | 19.7° |
| C2 | C3 | O1 | C4 | 179.3° | 179.9° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | O2 | 179.2° | 180.0° |
| C2 | C3 | O1 | H4 | 180.0° | 90.0° |
| O1 | C3 | C4 | C5 | 179.9° | 180.0° |
| O1 | C3 | C4 | O2 | 0.1° | 0.1° |
| O1 | C3 | C2 | H1 | 0.6° | 0.1° |
| C8 | N1 | C9 | H10 | 121.3° | 124.0° |
| C8 | N1 | C9 | H7 | 180.0° | 60.0° |
| C8 | N1 | C9 | H8 | 60.0° | 180.0° |
| C8 | N1 | C9 | H9 | 60.0° | 60.0° |
| N1 | C8 | H12 | H13 | 118.3° | 119.9° |
| N1 | C8 | C7 | H14 | 48.7° | 55.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 179.5° | 180.0° |
| C1 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C1 | C7 | H14 | 92.2° | 160.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | O2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C4 | C3 | O1 | H4 | 0.7° | 90.1° |
| C3 | C4 | O2 | H5 | 180.0° | 90.0° |
| N1 | C9 | H7 | H8 | 120.0° | 120.0° |
| N1 | C9 | H7 | H9 | 120.0° | 120.1° |
| N1 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | N1 | C8 | H12 | 161.5° | 60.0° |
| C9 | N1 | C8 | H13 | 79.6° | 60.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | O2 | 179.3° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | O2 | H5 | 0.3° | 90.0° |
| O2 | C4 | C5 | H2 | 0.7° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H6 | O3 | C7 | H14 | 61.9° | 180.0° |
| H7 | C9 | H8 | H9 | 120.0° | 119.9° |
| H7 | C9 | N1 | H10 | 58.7° | 63.9° |
| H8 | C9 | N1 | H10 | 178.7° | 56.0° |
| H9 | C9 | N1 | H10 | 61.4° | 176.0° |
| H10 | N1 | C8 | H12 | 40.2° | 64.0° |
| H10 | N1 | C8 | H13 | 159.1° | 176.0° |
| H12 | C8 | C7 | H14 | 169.2° | 175.0° |
| H13 | C8 | C7 | H14 | 71.8° | 65.0° |
