QKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| C13 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C3 | C10 | sing | 1.51Å | 1.51Å | |
| O2 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | BR1 | sing | 1.89Å | 1.89Å | |
| C14 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C1 | O3 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N1 | C1 | 119.3° | 111.0° |
| C8 | N1 | C9 | 121.9° | 111.2° |
| N1 | C8 | C6 | 106.7° | 109.5° |
| N1 | C8 | H8 | 110.4° | 109.5° |
| N1 | C8 | H8A | 110.4° | 109.5° |
| C1 | N1 | C9 | 118.8° | 111.0° |
| N1 | C1 | O3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C9 | C5 | 107.8° | 109.5° |
| N1 | C9 | H9 | 110.1° | 109.5° |
| N1 | C9 | H9A | 110.0° | 109.5° |
| C13 | C4 | O1 | 119.8° | 119.6° |
| C13 | C4 | C3 | 120.2° | 119.9° |
| C4 | C13 | C15 | 119.8° | 120.0° |
| C4 | C13 | H13 | 120.1° | 120.0° |
| O1 | C4 | C3 | 120.0° | 120.5° |
| C4 | O1 | C2 | 121.4° | 116.8° |
| C4 | C3 | C10 | 119.8° | 120.4° |
| C4 | C3 | C11 | 120.2° | 119.9° |
| C2 | C5 | C9 | 113.7° | 109.4° |
| C2 | C5 | H5 | 108.1° | 109.5° |
| C2 | C5 | H5A | 108.1° | 109.5° |
| C5 | C2 | C6 | 111.6° | 109.4° |
| C5 | C2 | O1 | 108.2° | 109.6° |
| C5 | C2 | O2 | 110.7° | 109.5° |
| C9 | C5 | H5 | 108.1° | 109.5° |
| C9 | C5 | H5A | 108.1° | 109.5° |
| C5 | C9 | H9 | 110.0° | 109.5° |
| C5 | C9 | H9A | 110.0° | 109.5° |
| H5 | C5 | H5A | 110.8° | 109.5° |
| C8 | C6 | C2 | 113.0° | 109.4° |
| C8 | C6 | H6 | 108.3° | 109.5° |
| C8 | C6 | H6A | 108.3° | 109.5° |
| C6 | C8 | H8 | 110.4° | 109.5° |
| C6 | C8 | H8A | 110.4° | 109.5° |
| C2 | C6 | H6 | 108.3° | 109.5° |
| C2 | C6 | H6A | 108.3° | 109.5° |
| C6 | C2 | O1 | 108.0° | 109.6° |
| C6 | C2 | O2 | 107.7° | 109.7° |
| H6 | C6 | H6A | 110.6° | 109.5° |
| H8 | C8 | H8A | 108.5° | 109.4° |
| C3 | C10 | O2 | 112.1° | 109.4° |
| C3 | C10 | H10 | 108.6° | 109.5° |
| C3 | C10 | H10A | 108.6° | 109.5° |
| C10 | C3 | C11 | 120.0° | 119.6° |
| O2 | C10 | H10 | 108.6° | 109.5° |
| O2 | C10 | H10A | 108.6° | 109.5° |
| C10 | O2 | C2 | 117.2° | 113.2° |
| H10 | C10 | H10A | 110.3° | 109.5° |
| C15 | C13 | H13 | 120.1° | 120.0° |
| C13 | C15 | C14 | 120.1° | 120.0° |
| C13 | C15 | H15 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | BR1 | 120.0° | 120.0° |
| C15 | C14 | C11 | 120.0° | 120.1° |
| BR1 | C14 | C11 | 120.0° | 119.9° |
| C14 | C11 | C3 | 119.8° | 120.1° |
| C14 | C11 | H11 | 120.1° | 120.0° |
| C3 | C11 | H11 | 120.1° | 119.9° |
| O1 | C2 | O2 | 110.7° | 108.9° |
| H9 | C9 | H9A | 108.9° | 109.4° |
| O3 | C1 | H1 | 109.5° | 109.4° |
| O3 | C1 | H1A | 109.5° | 109.5° |
| C1 | O3 | HO3 | 109.5° | 114.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N1 | C1 | C9 | 179.8° | 124.1° |
| C8 | N1 | C9 | C5 | 5.2° | 61.9° |
| N1 | C8 | C6 | H8 | 120.0° | 120.0° |
| N1 | C8 | C6 | H8A | 120.0° | 120.0° |
| N1 | C8 | C6 | C2 | 56.7° | 59.0° |
| N1 | C8 | C6 | H6 | 176.7° | 61.0° |
| N1 | C8 | C6 | H6A | 63.3° | 178.9° |
| N1 | C8 | H8 | H8A | 121.1° | 120.0° |
| C8 | N1 | C9 | H9 | 114.8° | 58.1° |
| C8 | N1 | C9 | H9A | 125.2° | 178.1° |
| C8 | N1 | C1 | O3 | 110.3° | 80.9° |
| C8 | N1 | C1 | H1 | 9.7° | 159.2° |
| C8 | N1 | C1 | H1A | 129.7° | 39.2° |
| C1 | N1 | C9 | C5 | 174.5° | 174.1° |
| C1 | N1 | C8 | C6 | 131.8° | 174.1° |
| C1 | N1 | C8 | H8 | 108.2° | 54.0° |
| C1 | N1 | C8 | H8A | 11.8° | 65.9° |
| C1 | N1 | C9 | H9 | 65.4° | 65.9° |
| C1 | N1 | C9 | H9A | 54.5° | 54.1° |
| N1 | C1 | O3 | H1 | 120.0° | 120.0° |
| N1 | C1 | O3 | H1A | 120.0° | 120.1° |
| N1 | C1 | H1 | H1A | 120.0° | 120.1° |
| N1 | C1 | O3 | HO3 | 180.0° | 180.0° |
| N1 | C9 | C5 | C2 | 53.1° | 59.0° |
| N1 | C9 | C5 | H9 | 120.0° | 120.0° |
| N1 | C9 | C5 | H9A | 120.0° | 120.0° |
| N1 | C9 | C5 | H5 | 66.9° | 61.0° |
| N1 | C9 | C5 | H5A | 173.1° | 178.9° |
| C9 | N1 | C8 | C6 | 48.4° | 61.9° |
| C9 | N1 | C8 | H8 | 71.6° | 178.0° |
| C9 | N1 | C8 | H8A | 168.4° | 58.1° |
| N1 | C9 | H9 | H9A | 120.7° | 120.0° |
| C9 | N1 | C1 | O3 | 69.9° | 155.0° |
| C9 | N1 | C1 | H1 | 170.1° | 35.0° |
| C9 | N1 | C1 | H1A | 50.0° | 85.0° |
| C13 | C4 | O1 | C3 | 179.9° | 179.8° |
| C13 | C4 | C3 | C10 | 179.8° | 179.8° |
| C4 | C13 | C15 | H13 | 180.0° | 180.0° |
| C4 | C13 | C15 | C14 | 0.2° | 0.0° |
| C4 | C13 | C15 | H15 | 179.8° | 180.0° |
| C13 | C4 | C3 | C11 | 0.2° | 0.1° |
| C13 | C4 | O1 | C2 | 168.8° | 163.7° |
| C4 | O1 | C2 | C5 | 85.9° | 72.7° |
| C4 | O1 | C2 | C6 | 153.1° | 167.2° |
| O1 | C4 | C3 | C10 | 0.3° | 0.4° |
| O1 | C4 | C13 | C15 | 180.0° | 179.8° |
| O1 | C4 | C13 | H13 | 0.1° | 0.2° |
| O1 | C4 | C3 | C11 | 179.9° | 179.7° |
| C4 | O1 | C2 | O2 | 35.5° | 47.2° |
| C4 | C3 | C10 | C11 | 179.6° | 179.9° |
| C4 | C3 | C10 | O2 | 14.7° | 16.0° |
| C4 | C3 | C10 | H10 | 105.3° | 104.0° |
| C4 | C3 | C10 | H10A | 134.7° | 136.0° |
| C3 | C4 | C13 | C15 | 0.2° | 0.0° |
| C3 | C4 | C13 | H13 | 179.8° | 180.0° |
| C4 | C3 | C11 | C14 | 0.2° | 0.1° |
| C4 | C3 | C11 | H11 | 179.8° | 179.9° |
| C3 | C4 | O1 | C2 | 11.4° | 16.5° |
| C2 | C5 | C9 | H5 | 120.0° | 120.0° |
| C2 | C5 | C9 | H5A | 120.0° | 120.0° |
| C2 | C5 | H5 | H5A | 118.3° | 120.1° |
| C5 | C2 | C6 | C8 | 13.3° | 57.2° |
| C5 | C2 | C6 | O1 | 118.8° | 120.3° |
| C5 | C2 | C6 | O2 | 121.7° | 120.2° |
| C5 | C2 | C6 | H6 | 133.3° | 62.8° |
| C5 | C2 | C6 | H6A | 106.7° | 177.2° |
| C5 | C2 | O2 | C10 | 68.7° | 54.8° |
| C5 | C2 | O1 | O2 | 121.4° | 119.8° |
| C2 | C5 | C9 | H9 | 66.9° | 61.1° |
| C2 | C5 | C9 | H9A | 173.1° | 179.0° |
| C9 | C5 | H5 | H5A | 118.2° | 120.1° |
| C9 | C5 | C2 | C6 | 43.2° | 57.2° |
| C9 | C5 | C2 | O1 | 161.8° | 177.5° |
| C9 | C5 | C2 | O2 | 76.7° | 63.0° |
| C5 | C9 | H9 | H9A | 120.6° | 120.0° |
| H5 | C5 | C2 | C6 | 76.8° | 62.7° |
| H5 | C5 | C2 | O1 | 41.9° | 57.5° |
| H5 | C5 | C2 | O2 | 163.3° | 177.0° |
| H5 | C5 | C9 | H9 | 173.1° | 179.0° |
| H5 | C5 | C9 | H9A | 53.1° | 59.0° |
| H5A | C5 | C2 | C6 | 163.2° | 177.2° |
| H5A | C5 | C2 | O1 | 78.2° | 62.5° |
| H5A | C5 | C2 | O2 | 43.2° | 56.9° |
| H5A | C5 | C9 | H9 | 53.1° | 58.9° |
| H5A | C5 | C9 | H9A | 66.9° | 61.0° |
| C8 | C6 | C2 | H6 | 120.0° | 120.0° |
| C8 | C6 | C2 | H6A | 120.0° | 119.9° |
| C8 | C6 | H6 | H6A | 118.6° | 120.0° |
| C6 | C8 | H8 | H8A | 121.1° | 120.0° |
| C8 | C6 | C2 | O1 | 105.4° | 177.5° |
| C8 | C6 | C2 | O2 | 135.0° | 63.0° |
| C2 | C6 | H6 | H6A | 118.6° | 120.0° |
| C2 | C6 | C8 | H8 | 63.3° | 179.0° |
| C2 | C6 | C8 | H8A | 176.7° | 61.0° |
| C6 | C2 | O2 | C10 | 169.0° | 175.0° |
| C6 | C2 | O1 | O2 | 117.6° | 120.0° |
| H6 | C6 | C8 | H8 | 56.7° | 59.0° |
| H6 | C6 | C8 | H8A | 63.3° | 179.0° |
| H6 | C6 | C2 | O1 | 14.6° | 57.5° |
| H6 | C6 | C2 | O2 | 105.0° | 177.0° |
| H6A | C6 | C8 | H8 | 176.7° | 61.0° |
| H6A | C6 | C8 | H8A | 56.7° | 58.9° |
| H6A | C6 | C2 | O1 | 134.6° | 62.6° |
| H6A | C6 | C2 | O2 | 15.0° | 57.0° |
| C3 | C10 | O2 | H10 | 120.0° | 119.9° |
| C3 | C10 | O2 | H10A | 120.0° | 120.0° |
| C3 | C10 | H10 | H10A | 118.9° | 120.0° |
| C10 | C3 | C11 | C14 | 179.8° | 179.8° |
| C10 | C3 | C11 | H11 | 0.2° | 0.2° |
| C3 | C10 | O2 | C2 | 41.1° | 48.2° |
| O2 | C10 | H10 | H10A | 118.9° | 120.1° |
| O2 | C10 | C3 | C11 | 165.7° | 164.1° |
| C10 | O2 | C2 | O1 | 51.2° | 65.0° |
| H10 | C10 | C3 | C11 | 74.3° | 75.9° |
| H10 | C10 | O2 | C2 | 78.8° | 71.7° |
| H10A | C10 | C3 | C11 | 45.7° | 44.1° |
| H10A | C10 | O2 | C2 | 161.2° | 168.2° |
| C13 | C15 | C14 | H15 | 180.0° | 180.0° |
| C13 | C15 | C14 | BR1 | 179.9° | 179.9° |
| C13 | C15 | C14 | C11 | 0.2° | 0.0° |
| H13 | C13 | C15 | C14 | 179.8° | 180.0° |
| H13 | C13 | C15 | H15 | 0.2° | 0.1° |
| C15 | C14 | BR1 | C11 | 179.9° | 179.9° |
| C15 | C14 | C11 | C3 | 0.2° | 0.1° |
| C15 | C14 | C11 | H11 | 179.8° | 180.0° |
| H15 | C15 | C14 | BR1 | 0.1° | 0.1° |
| H15 | C15 | C14 | C11 | 179.8° | 180.0° |
| BR1 | C14 | C11 | C3 | 179.8° | 180.0° |
| BR1 | C14 | C11 | H11 | 0.1° | 0.0° |
| C14 | C11 | C3 | H11 | 180.0° | 180.0° |
| O3 | C1 | H1 | H1A | 120.0° | 120.0° |
| H1 | C1 | O3 | HO3 | 60.0° | 60.0° |
| H1A | C1 | O3 | HO3 | 60.1° | 59.9° |
