VQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N | sing | 1.46Å | 1.42Å | |
| O | C6 | doub | 1.22Å | 1.20Å | |
| C6 | N | sing | 1.35Å | 1.36Å | |
| C6 | C3 | sing | 1.48Å | 1.50Å | |
| N | C9 | sing | 1.46Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C1 | C | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C | B | sing | 1.57Å | 1.53Å | |
| O1 | B | sing | 1.42Å | 1.32Å | |
| B | O2 | sing | 1.42Å | 1.31Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N | 113.1° | 109.5° |
| C8 | C7 | H1 | 108.5° | 109.5° |
| C8 | C7 | H2 | 108.6° | 109.4° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.4° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | N | C6 | 119.1° | 120.0° |
| C7 | N | C9 | 116.7° | 120.0° |
| N | C7 | H1 | 108.5° | 109.5° |
| N | C7 | H2 | 108.5° | 109.5° |
| O | C6 | N | 118.3° | 120.0° |
| O | C6 | C3 | 118.7° | 120.0° |
| N | C6 | C3 | 123.0° | 120.1° |
| C6 | N | C9 | 124.2° | 120.0° |
| C6 | C3 | C2 | 117.2° | 120.0° |
| C6 | C3 | C4 | 123.2° | 120.0° |
| N | C9 | C10 | 113.5° | 109.5° |
| N | C9 | H6 | 108.5° | 109.5° |
| N | C9 | H7 | 108.5° | 109.5° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| C3 | C2 | H12 | 119.9° | 120.1° |
| C2 | C1 | C | 121.8° | 120.0° |
| C2 | C1 | H9 | 119.1° | 120.1° |
| C1 | C2 | H12 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C3 | C4 | H11 | 119.6° | 120.0° |
| C10 | C9 | H6 | 108.4° | 109.5° |
| C10 | C9 | H7 | 108.4° | 109.4° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C1 | C | C5 | 118.4° | 120.0° |
| C1 | C | B | 118.7° | 120.0° |
| C | C1 | H9 | 119.1° | 119.9° |
| C4 | C5 | C | 119.4° | 120.1° |
| C4 | C5 | H10 | 120.3° | 120.0° |
| C5 | C4 | H11 | 119.6° | 120.0° |
| C5 | C | B | 122.9° | 120.0° |
| C | C5 | H10 | 120.3° | 119.9° |
| C | B | O1 | 125.2° | 120.0° |
| C | B | O2 | 125.7° | 120.0° |
| O1 | B | O2 | 109.0° | 120.0° |
| B | O1 | H8 | 109.5° | 114.0° |
| B | O2 | H16 | 109.5° | 114.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.4° | 109.4° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N | H1 | 120.5° | 120.0° |
| C8 | C7 | N | H2 | 120.5° | 120.0° |
| C8 | C7 | N | C6 | 60.3° | 84.4° |
| C8 | C7 | N | C9 | 119.9° | 95.5° |
| C8 | C7 | H1 | H2 | 118.4° | 120.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | N | C6 | O | 1.9° | 4.7° |
| C7 | N | C6 | C9 | 179.8° | 180.0° |
| C7 | N | C6 | C3 | 179.2° | 175.4° |
| C7 | N | C9 | C10 | 87.5° | 81.8° |
| N | C7 | H1 | H2 | 118.3° | 120.0° |
| N | C7 | C8 | H3 | 180.0° | 60.0° |
| N | C7 | C8 | H4 | 60.0° | 180.0° |
| N | C7 | C8 | H5 | 60.0° | 60.0° |
| C7 | N | C9 | H6 | 151.9° | 158.2° |
| C7 | N | C9 | H7 | 33.1° | 38.2° |
| O | C6 | N | C3 | 177.3° | 180.0° |
| O | C6 | N | C9 | 178.3° | 175.3° |
| O | C6 | C3 | C2 | 89.8° | 131.0° |
| O | C6 | C3 | C4 | 84.4° | 48.3° |
| N | C6 | C3 | C2 | 87.5° | 49.0° |
| N | C6 | C3 | C4 | 98.3° | 131.7° |
| C6 | N | C9 | C10 | 92.2° | 98.2° |
| C6 | N | C7 | H1 | 179.2° | 155.6° |
| C6 | N | C7 | H2 | 60.3° | 35.5° |
| C6 | N | C9 | H6 | 28.3° | 21.8° |
| C6 | N | C9 | H7 | 147.2° | 141.8° |
| C3 | C6 | N | C9 | 1.0° | 4.6° |
| C6 | C3 | C2 | C4 | 174.5° | 179.3° |
| C6 | C3 | C2 | C1 | 172.5° | 179.8° |
| C6 | C3 | C4 | C5 | 172.7° | 180.0° |
| C6 | C3 | C4 | H11 | 7.3° | 0.5° |
| C6 | C3 | C2 | H12 | 7.5° | 0.2° |
| N | C9 | C10 | H6 | 120.6° | 120.0° |
| N | C9 | C10 | H7 | 120.6° | 120.0° |
| C9 | N | C7 | H1 | 0.6° | 24.5° |
| C9 | N | C7 | H2 | 119.5° | 144.5° |
| N | C9 | H6 | H7 | 118.2° | 120.0° |
| N | C9 | C10 | H13 | 180.0° | 71.8° |
| N | C9 | C10 | H14 | 60.0° | 48.2° |
| N | C9 | C10 | H15 | 60.0° | 168.2° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.7° |
| C3 | C2 | C1 | H9 | 179.1° | 179.8° |
| C2 | C3 | C4 | H11 | 178.6° | 179.8° |
| C1 | C2 | C3 | C4 | 2.0° | 0.5° |
| C2 | C1 | C | H9 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.8° | 0.2° |
| C2 | C1 | C | B | 178.8° | 179.7° |
| C3 | C4 | C5 | H11 | 180.0° | 179.5° |
| C3 | C4 | C5 | C | 0.3° | 0.5° |
| C3 | C4 | C5 | H10 | 179.8° | 179.5° |
| C4 | C3 | C2 | H12 | 178.0° | 179.5° |
| C10 | C9 | H6 | H7 | 118.2° | 120.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C1 | C | C5 | C4 | 1.3° | 0.0° |
| C1 | C | C5 | B | 179.6° | 180.0° |
| C1 | C | B | O1 | 52.7° | 0.0° |
| C1 | C | B | O2 | 126.0° | 180.0° |
| C1 | C | C5 | H10 | 178.7° | 180.0° |
| C | C1 | C2 | H12 | 179.1° | 180.0° |
| C4 | C5 | C | H10 | 180.0° | 180.0° |
| C4 | C5 | C | B | 178.3° | 180.0° |
| C5 | C | B | O1 | 126.9° | 180.0° |
| C5 | C | B | O2 | 54.4° | 0.0° |
| C5 | C | C1 | H9 | 179.2° | 180.0° |
| C | C5 | C4 | H11 | 179.8° | 180.0° |
| C | B | O1 | O2 | 178.9° | 180.0° |
| C | B | O1 | H8 | 180.0° | 180.0° |
| B | C | C1 | H9 | 1.2° | 0.0° |
| B | C | C5 | H10 | 1.7° | 0.0° |
| C | B | O2 | H16 | 180.0° | 180.0° |
| O1 | B | O2 | H16 | 1.2° | 0.0° |
| O2 | B | O1 | H8 | 1.1° | 0.0° |
| H1 | C7 | C8 | H3 | 59.5° | 180.0° |
| H1 | C7 | C8 | H4 | 60.5° | 60.0° |
| H1 | C7 | C8 | H5 | 179.4° | 60.0° |
| H2 | C7 | C8 | H3 | 59.5° | 60.0° |
| H2 | C7 | C8 | H4 | 179.5° | 60.0° |
| H2 | C7 | C8 | H5 | 60.5° | 180.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | C10 | H13 | 59.4° | 168.2° |
| H6 | C9 | C10 | H14 | 179.4° | 71.8° |
| H6 | C9 | C10 | H15 | 60.6° | 48.1° |
| H7 | C9 | C10 | H13 | 59.4° | 48.2° |
| H7 | C9 | C10 | H14 | 60.6° | 168.2° |
| H7 | C9 | C10 | H15 | 179.4° | 71.9° |
| H9 | C1 | C2 | H12 | 0.9° | 0.3° |
| H10 | C5 | C4 | H11 | 0.2° | 0.0° |
| H13 | C10 | H14 | H15 | 119.9° | 120.0° |
