VDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O1 | sing | 1.43Å | 1.42Å | |
| C9 | C76 | sing | 1.53Å | 1.52Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| C76 | N2 | sing | 1.47Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.40Å | 1.41Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C76 | H13 | sing | 1.09Å | 1.10Å | |
| C76 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | C76 | 107.8° | 109.3° |
| C9 | O1 | C8 | 117.3° | 113.7° |
| O1 | C9 | H11 | 109.9° | 109.5° |
| O1 | C9 | H12 | 109.9° | 109.5° |
| C9 | C76 | N2 | 111.4° | 109.2° |
| C76 | C9 | H11 | 109.9° | 109.5° |
| C76 | C9 | H12 | 109.9° | 109.5° |
| C9 | C76 | H13 | 109.0° | 109.5° |
| C9 | C76 | H14 | 109.0° | 109.5° |
| O1 | C8 | C7 | 109.3° | 109.3° |
| O1 | C8 | H9 | 109.5° | 109.5° |
| O1 | C8 | H10 | 109.5° | 109.6° |
| C76 | N2 | C7 | 117.2° | 110.8° |
| C76 | N2 | C4 | 116.8° | 111.0° |
| N2 | C76 | H13 | 109.0° | 109.5° |
| N2 | C76 | H14 | 109.0° | 109.5° |
| C8 | C7 | N2 | 111.1° | 109.3° |
| C8 | C7 | H7 | 109.0° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | H3 | 119.6° | 120.0° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | N2 | 118.6° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C7 | N2 | C4 | 119.8° | 111.0° |
| N2 | C7 | H7 | 109.1° | 109.5° |
| N2 | C7 | H8 | 109.1° | 109.5° |
| N2 | C4 | C5 | 122.5° | 120.0° |
| C2 | C1 | N1 | 114.3° | 120.0° |
| C2 | C1 | C6 | 118.8° | 120.0° |
| C1 | C2 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| N1 | C1 | C6 | 126.9° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C76 | H14 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | C76 | H11 | 119.7° | 120.0° |
| O1 | C9 | C76 | H12 | 119.8° | 119.9° |
| O1 | C9 | C76 | N2 | 49.8° | 56.9° |
| C9 | O1 | C8 | C7 | 60.0° | 58.7° |
| C9 | O1 | C8 | H9 | 180.0° | 61.2° |
| C9 | O1 | C8 | H10 | 60.0° | 178.7° |
| O1 | C9 | H11 | H12 | 120.8° | 120.1° |
| O1 | C9 | C76 | H13 | 170.1° | 63.0° |
| O1 | C9 | C76 | H14 | 70.5° | 176.8° |
| C76 | C9 | O1 | C8 | 60.4° | 58.7° |
| C9 | C76 | N2 | H13 | 120.3° | 119.9° |
| C9 | C76 | N2 | H14 | 120.3° | 119.9° |
| C9 | C76 | N2 | C7 | 47.0° | 58.6° |
| C9 | C76 | N2 | C4 | 160.8° | 177.6° |
| C76 | C9 | H11 | H12 | 120.8° | 120.1° |
| C9 | C76 | H13 | H14 | 119.1° | 120.2° |
| O1 | C8 | C7 | H9 | 120.0° | 120.0° |
| O1 | C8 | C7 | H10 | 120.0° | 120.0° |
| O1 | C8 | C7 | N2 | 48.3° | 56.8° |
| O1 | C8 | C7 | H7 | 72.0° | 176.8° |
| O1 | C8 | C7 | H8 | 168.5° | 63.1° |
| O1 | C8 | H9 | H10 | 120.1° | 120.1° |
| C8 | O1 | C9 | H11 | 59.4° | 61.3° |
| C8 | O1 | C9 | H12 | 179.9° | 178.6° |
| C76 | N2 | C7 | C8 | 45.7° | 58.6° |
| C76 | N2 | C4 | C3 | 56.7° | 56.4° |
| C76 | N2 | C7 | C4 | 151.3° | 123.8° |
| C76 | N2 | C4 | C5 | 123.9° | 123.6° |
| C76 | N2 | C7 | H7 | 74.5° | 178.6° |
| C76 | N2 | C7 | H8 | 166.0° | 61.4° |
| N2 | C76 | C9 | H11 | 69.9° | 63.1° |
| N2 | C76 | C9 | H12 | 169.5° | 176.8° |
| N2 | C76 | H13 | H14 | 119.1° | 120.1° |
| C8 | C7 | N2 | H7 | 120.2° | 120.0° |
| C8 | C7 | N2 | H8 | 120.3° | 120.0° |
| C8 | C7 | N2 | C4 | 163.0° | 177.6° |
| C8 | C7 | H7 | H8 | 119.3° | 120.2° |
| C7 | C8 | H9 | H10 | 120.1° | 120.1° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | N2 | 178.6° | 179.9° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C2 | C1 | N1 | 178.1° | 180.0° |
| C3 | C2 | C1 | C6 | 1.4° | 0.2° |
| C3 | C4 | N2 | C7 | 151.9° | 180.0° |
| C3 | C4 | N2 | C5 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 2.0° | 0.1° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C4 | C3 | C2 | H3 | 178.0° | 180.0° |
| C3 | C4 | C5 | H5 | 178.6° | 179.9° |
| C7 | N2 | C4 | C5 | 27.6° | 0.1° |
| N2 | C7 | H7 | H8 | 119.3° | 120.0° |
| N2 | C7 | C8 | H9 | 168.2° | 63.1° |
| N2 | C7 | C8 | H10 | 71.7° | 176.9° |
| C7 | N2 | C76 | H13 | 167.3° | 61.3° |
| C7 | N2 | C76 | H14 | 73.3° | 178.5° |
| N2 | C4 | C5 | C6 | 179.2° | 179.8° |
| N2 | C4 | C3 | H4 | 1.4° | 0.0° |
| N2 | C4 | C5 | H5 | 0.8° | 0.1° |
| C4 | N2 | C7 | H7 | 76.8° | 57.6° |
| C4 | N2 | C7 | H8 | 42.7° | 62.4° |
| C4 | N2 | C76 | H13 | 40.5° | 62.5° |
| C4 | N2 | C76 | H14 | 78.9° | 57.7° |
| C2 | C1 | N1 | C6 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.9° | 0.5° |
| C2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C2 | C1 | N1 | H2 | 60.0° | 0.0° |
| C1 | C2 | C3 | H4 | 178.1° | 180.0° |
| C2 | C1 | C6 | H6 | 179.1° | 179.8° |
| C4 | C5 | C6 | C1 | 0.9° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H4 | 178.1° | 179.9° |
| C4 | C5 | C6 | H6 | 179.1° | 179.8° |
| N1 | C1 | C6 | C5 | 178.6° | 179.7° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C2 | H3 | 1.9° | 0.0° |
| N1 | C1 | C6 | H6 | 1.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C1 | N1 | H1 | 0.5° | 0.0° |
| C6 | C1 | N1 | H2 | 119.5° | 179.8° |
| C6 | C1 | C2 | H3 | 178.6° | 179.7° |
| C1 | C6 | C5 | H5 | 179.1° | 179.8° |
| H3 | C2 | C3 | H4 | 1.9° | 0.1° |
| H5 | C5 | C6 | H6 | 0.9° | 0.1° |
| H7 | C7 | C8 | H9 | 48.0° | 56.8° |
| H7 | C7 | C8 | H10 | 168.0° | 63.2° |
| H8 | C7 | C8 | H9 | 71.5° | 176.9° |
| H8 | C7 | C8 | H10 | 48.5° | 56.9° |
| H11 | C9 | C76 | H13 | 50.4° | 177.0° |
| H11 | C9 | C76 | H14 | 169.8° | 56.8° |
| H12 | C9 | C76 | H13 | 70.2° | 56.9° |
| H12 | C9 | C76 | H14 | 49.3° | 63.3° |
