LQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.48Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C10 | O2 | sing | 1.44Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C11 | 120.7° | 120.3° |
| C1 | C2 | C3 | 122.4° | 120.3° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C11 | C2 | C3 | 116.9° | 119.4° |
| C2 | C11 | N2 | 124.2° | 120.8° |
| C2 | C11 | H14 | 117.9° | 119.6° |
| C2 | C3 | C4 | 120.4° | 118.5° |
| C2 | C3 | H11 | 119.8° | 120.8° |
| C11 | N2 | C5 | 117.3° | 121.6° |
| N2 | C11 | H14 | 117.9° | 119.6° |
| C3 | C4 | C5 | 118.0° | 119.1° |
| C3 | C4 | H2 | 121.0° | 120.5° |
| C4 | C3 | H11 | 119.8° | 120.8° |
| N2 | C5 | C4 | 123.1° | 120.6° |
| N2 | C5 | N1 | 111.8° | 119.7° |
| C4 | C5 | N1 | 125.1° | 119.7° |
| C5 | C4 | H2 | 121.0° | 120.4° |
| C5 | N1 | C6 | 129.0° | 120.0° |
| C5 | N1 | H1 | 115.5° | 120.0° |
| N1 | C6 | O1 | 125.2° | 120.0° |
| N1 | C6 | C7 | 116.4° | 120.0° |
| C6 | N1 | H1 | 115.5° | 120.0° |
| O1 | C6 | C7 | 118.4° | 120.0° |
| C6 | C7 | C8 | 114.5° | 109.8° |
| C6 | C7 | O2 | 108.9° | 109.8° |
| C6 | C7 | H3 | 108.9° | 109.8° |
| C9 | C8 | C7 | 105.7° | 102.3° |
| C8 | C9 | C10 | 104.2° | 100.9° |
| C9 | C8 | H4 | 110.4° | 110.9° |
| C9 | C8 | H5 | 110.4° | 110.8° |
| C8 | C9 | H12 | 110.8° | 111.1° |
| C8 | C9 | H13 | 110.8° | 111.1° |
| C8 | C7 | O2 | 106.3° | 107.6° |
| C8 | C7 | H3 | 108.4° | 109.9° |
| C7 | C8 | H4 | 110.4° | 110.8° |
| C7 | C8 | H5 | 110.4° | 110.8° |
| C9 | C10 | O2 | 107.4° | 105.1° |
| C9 | C10 | H6 | 109.9° | 110.3° |
| C9 | C10 | H7 | 110.0° | 110.4° |
| C10 | C9 | H12 | 110.8° | 111.1° |
| C10 | C9 | H13 | 110.8° | 111.1° |
| C7 | O2 | C10 | 107.4° | 110.0° |
| O2 | C7 | H3 | 109.7° | 109.8° |
| O2 | C10 | H6 | 110.0° | 110.3° |
| O2 | C10 | H7 | 109.9° | 110.3° |
| H4 | C8 | H5 | 109.5° | 110.9° |
| H6 | C10 | H7 | 109.5° | 110.3° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C11 | C3 | 179.1° | 179.2° |
| C1 | C2 | C11 | N2 | 179.2° | 179.9° |
| C1 | C2 | C3 | C4 | 179.0° | 179.7° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 1.0° | 0.2° |
| C1 | C2 | C11 | H14 | 0.8° | 0.8° |
| C2 | C11 | N2 | H14 | 180.0° | 179.1° |
| C11 | C2 | C3 | C4 | 1.8° | 0.5° |
| C2 | C11 | N2 | C5 | 1.4° | 0.6° |
| C11 | C2 | C1 | H8 | 89.6° | 90.0° |
| C11 | C2 | C1 | H9 | 150.4° | 150.0° |
| C11 | C2 | C1 | H10 | 30.4° | 30.0° |
| C11 | C2 | C3 | H11 | 178.1° | 179.5° |
| C3 | C2 | C11 | N2 | 0.1° | 0.8° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H2 | 177.9° | 179.7° |
| C3 | C2 | C1 | H8 | 89.5° | 90.7° |
| C3 | C2 | C1 | H9 | 30.5° | 29.2° |
| C3 | C2 | C1 | H10 | 150.5° | 149.2° |
| C3 | C2 | C11 | H14 | 179.9° | 180.0° |
| C11 | N2 | C5 | C4 | 1.1° | 0.0° |
| C11 | N2 | C5 | N1 | 178.7° | 179.9° |
| C3 | C4 | C5 | N2 | 0.6° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 179.7° | 179.8° |
| N2 | C5 | C4 | N1 | 179.7° | 180.0° |
| N2 | C5 | N1 | C6 | 175.1° | 5.0° |
| N2 | C5 | N1 | H1 | 4.9° | 175.2° |
| N2 | C5 | C4 | H2 | 179.4° | 180.0° |
| C5 | N2 | C11 | H14 | 178.7° | 179.7° |
| C4 | C5 | N1 | C6 | 4.6° | 174.9° |
| C4 | C5 | N1 | H1 | 175.4° | 4.8° |
| C5 | C4 | C3 | H11 | 177.9° | 180.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.8° |
| C5 | N1 | C6 | O1 | 2.3° | 5.2° |
| C5 | N1 | C6 | C7 | 178.5° | 174.8° |
| N1 | C5 | C4 | H2 | 0.3° | 0.1° |
| N1 | C6 | O1 | C7 | 179.1° | 180.0° |
| N1 | C6 | C7 | C8 | 20.2° | 65.4° |
| N1 | C6 | C7 | O2 | 139.1° | 176.4° |
| N1 | C6 | C7 | H3 | 101.2° | 55.6° |
| O1 | C6 | C7 | C8 | 159.0° | 114.6° |
| O1 | C6 | C7 | O2 | 40.1° | 3.5° |
| O1 | C6 | N1 | H1 | 177.7° | 175.0° |
| O1 | C6 | C7 | H3 | 79.6° | 124.4° |
| C6 | C7 | C8 | C9 | 113.8° | 140.9° |
| C6 | C7 | C8 | O2 | 120.4° | 119.5° |
| C6 | C7 | C8 | H3 | 121.7° | 120.9° |
| C6 | C7 | O2 | H3 | 119.1° | 120.9° |
| C6 | C7 | O2 | C10 | 100.9° | 117.8° |
| C7 | C6 | N1 | H1 | 1.5° | 5.0° |
| C6 | C7 | C8 | H4 | 126.8° | 22.6° |
| C6 | C7 | C8 | H5 | 5.6° | 100.9° |
| C9 | C8 | C7 | H4 | 119.4° | 118.2° |
| C9 | C8 | C7 | H5 | 119.4° | 118.2° |
| C8 | C9 | C10 | H12 | 119.2° | 117.9° |
| C8 | C9 | C10 | H13 | 119.2° | 117.9° |
| C9 | C8 | C7 | O2 | 6.6° | 21.3° |
| C8 | C9 | C10 | O2 | 26.1° | 36.4° |
| C9 | C8 | C7 | H3 | 124.5° | 98.2° |
| C9 | C8 | H4 | H5 | 121.7° | 123.6° |
| C8 | C9 | C10 | H6 | 93.6° | 82.5° |
| C8 | C9 | C10 | H7 | 145.7° | 155.4° |
| C8 | C9 | H12 | H13 | 122.4° | 124.2° |
| C7 | C8 | C9 | C10 | 11.6° | 34.1° |
| C8 | C7 | O2 | H3 | 117.0° | 119.6° |
| C8 | C7 | O2 | C10 | 23.1° | 1.7° |
| C7 | C8 | H4 | H5 | 121.8° | 123.5° |
| C7 | C8 | C9 | H12 | 130.7° | 152.1° |
| C7 | C8 | C9 | H13 | 107.6° | 83.7° |
| C9 | C10 | O2 | C7 | 31.4° | 24.4° |
| C9 | C10 | O2 | H6 | 119.6° | 118.9° |
| C9 | C10 | O2 | H7 | 119.7° | 119.0° |
| C10 | C9 | C8 | H4 | 131.0° | 84.1° |
| C10 | C9 | C8 | H5 | 107.8° | 152.3° |
| C9 | C10 | H6 | H7 | 121.0° | 122.2° |
| C10 | C9 | H12 | H13 | 122.5° | 124.2° |
| O2 | C7 | C8 | H4 | 112.9° | 96.9° |
| O2 | C7 | C8 | H5 | 125.9° | 139.5° |
| C7 | O2 | C10 | H6 | 88.3° | 94.5° |
| C7 | O2 | C10 | H7 | 151.1° | 143.5° |
| C10 | O2 | C7 | H3 | 140.0° | 121.3° |
| O2 | C10 | H6 | H7 | 120.9° | 122.1° |
| O2 | C10 | C9 | H12 | 145.2° | 154.3° |
| O2 | C10 | C9 | H13 | 93.1° | 81.5° |
| H2 | C4 | C3 | H11 | 2.1° | 0.3° |
| H3 | C7 | C8 | H4 | 5.0° | 143.6° |
| H3 | C7 | C8 | H5 | 116.2° | 20.0° |
| H4 | C8 | C9 | H12 | 109.8° | 33.9° |
| H4 | C8 | C9 | H13 | 11.8° | 158.0° |
| H5 | C8 | C9 | H12 | 11.3° | 89.8° |
| H5 | C8 | C9 | H13 | 133.0° | 34.4° |
| H6 | C10 | C9 | H12 | 25.6° | 35.5° |
| H6 | C10 | C9 | H13 | 147.2° | 159.7° |
| H7 | C10 | C9 | H12 | 95.1° | 86.7° |
| H7 | C10 | C9 | H13 | 26.5° | 37.5° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
