H3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.47Å | 1.45Å | Aromatic |
| O | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C17 | C20 | sing | 1.54Å | 1.52Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C19 | sing | 1.54Å | 1.54Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.47Å | |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C13 | C12 | H4 | 119.9° | 120.1° |
| C12 | C13 | H5 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.3° |
| C14 | C13 | H5 | 119.9° | 119.9° |
| C13 | C14 | H6 | 119.7° | 119.9° |
| C12 | C11 | C9 | 120.8° | 120.1° |
| C12 | C11 | C16 | 118.9° | 119.8° |
| C11 | C12 | H4 | 119.9° | 120.0° |
| C14 | C15 | C16 | 118.7° | 120.1° |
| C14 | C15 | C17 | 121.1° | 119.9° |
| C15 | C14 | H6 | 119.7° | 119.9° |
| C9 | C10 | O | 111.8° | 109.9° |
| C10 | C9 | C11 | 124.7° | 127.0° |
| C10 | C9 | C8 | 105.8° | 106.0° |
| C9 | C10 | H3 | 124.1° | 125.0° |
| C10 | O | C7 | 105.4° | 111.1° |
| O | C10 | H3 | 124.1° | 125.1° |
| C9 | C11 | C16 | 120.2° | 120.1° |
| C11 | C9 | C8 | 129.5° | 127.0° |
| C11 | C16 | C15 | 121.3° | 119.8° |
| C11 | C16 | H12 | 119.3° | 120.1° |
| C16 | C15 | C17 | 120.2° | 119.9° |
| C15 | C16 | H12 | 119.3° | 120.1° |
| C15 | C17 | C20 | 121.3° | 113.6° |
| C15 | C17 | C18 | 121.0° | 113.6° |
| C15 | C17 | H13 | 108.1° | 112.8° |
| C9 | C8 | C7 | 105.7° | 105.3° |
| C9 | C8 | N2 | 131.1° | 133.9° |
| O | C7 | C8 | 111.3° | 107.7° |
| O | C7 | C6 | 129.9° | 133.3° |
| C20 | C17 | C18 | 89.0° | 87.1° |
| C17 | C20 | C19 | 90.9° | 87.1° |
| C20 | C17 | H13 | 108.0° | 113.6° |
| C17 | C20 | H14 | 113.9° | 113.6° |
| C17 | C20 | H15 | 113.9° | 113.6° |
| C17 | C18 | C19 | 90.7° | 87.1° |
| C18 | C17 | H13 | 107.7° | 113.7° |
| C17 | C18 | H18 | 113.9° | 113.6° |
| C17 | C18 | H19 | 113.9° | 113.6° |
| C8 | C7 | C6 | 118.8° | 119.0° |
| C7 | C8 | N2 | 123.2° | 120.8° |
| C7 | C6 | C5 | 119.2° | 118.5° |
| C7 | C6 | H2 | 120.4° | 120.8° |
| C8 | N2 | C4 | 117.9° | 121.3° |
| C20 | C19 | C18 | 88.6° | 87.1° |
| C19 | C20 | H14 | 113.9° | 113.6° |
| C19 | C20 | H15 | 113.9° | 113.6° |
| C20 | C19 | H16 | 114.4° | 113.6° |
| C20 | C19 | H17 | 114.4° | 113.6° |
| C18 | C19 | H16 | 114.4° | 113.6° |
| C18 | C19 | H17 | 114.4° | 113.7° |
| C19 | C18 | H18 | 113.9° | 113.6° |
| C19 | C18 | H19 | 114.0° | 113.6° |
| N2 | C4 | C5 | 122.8° | 120.9° |
| N2 | C4 | C2 | 115.5° | 119.6° |
| C6 | C5 | C4 | 118.1° | 119.6° |
| C6 | C5 | H1 | 120.9° | 120.2° |
| C5 | C6 | H2 | 120.4° | 120.8° |
| C5 | C4 | C2 | 121.7° | 119.6° |
| C4 | C5 | H1 | 120.9° | 120.2° |
| C4 | C2 | C1 | 126.8° | 126.2° |
| C4 | C2 | C3 | 128.9° | 126.2° |
| C1 | C2 | C3 | 104.3° | 107.6° |
| C2 | C1 | N | 106.9° | 107.6° |
| C2 | C1 | H11 | 126.5° | 126.2° |
| C2 | C3 | N1 | 112.2° | 108.1° |
| C2 | C3 | H10 | 123.9° | 126.0° |
| C1 | N | C | 127.5° | 125.8° |
| C1 | N | N1 | 113.1° | 108.3° |
| N | C1 | H11 | 126.6° | 126.2° |
| C3 | N1 | N | 103.5° | 108.5° |
| N1 | C3 | H10 | 123.9° | 125.9° |
| C | N | N1 | 119.3° | 125.9° |
| N | C | H7 | 109.5° | 109.4° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 112.9° |
| H16 | C19 | H17 | 109.5° | 112.9° |
| H18 | C18 | H19 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | C9 | 176.2° | 180.0° |
| C13 | C12 | C11 | C16 | 0.3° | 0.3° |
| C12 | C13 | C14 | H6 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | C17 | 177.3° | 180.0° |
| C14 | C13 | C12 | H4 | 179.5° | 179.9° |
| C12 | C11 | C9 | C10 | 7.5° | 130.3° |
| C12 | C11 | C9 | C16 | 176.4° | 179.6° |
| C12 | C11 | C16 | C15 | 1.2° | 0.6° |
| C12 | C11 | C9 | C8 | 170.9° | 49.6° |
| C11 | C12 | C13 | H5 | 179.5° | 180.0° |
| C12 | C11 | C16 | H12 | 178.8° | 179.7° |
| C14 | C15 | C16 | C11 | 1.2° | 0.6° |
| C14 | C15 | C16 | C17 | 177.7° | 179.8° |
| C14 | C15 | C17 | C20 | 114.5° | 60.1° |
| C14 | C15 | C17 | C18 | 135.5° | 37.5° |
| C15 | C14 | C13 | H5 | 179.5° | 179.9° |
| C14 | C15 | C16 | H12 | 178.8° | 179.7° |
| C14 | C15 | C17 | H13 | 10.8° | 168.8° |
| C9 | C10 | O | H3 | 180.0° | 179.8° |
| C10 | C9 | C11 | C8 | 178.4° | 179.9° |
| C10 | C9 | C11 | C16 | 176.1° | 50.1° |
| C9 | C10 | O | C7 | 0.4° | 0.4° |
| C10 | C9 | C8 | C7 | 0.9° | 0.0° |
| C10 | C9 | C8 | N2 | 179.1° | 179.7° |
| O | C10 | C9 | C11 | 177.9° | 179.8° |
| O | C10 | C9 | C8 | 0.8° | 0.2° |
| C10 | O | C7 | C8 | 0.2° | 0.4° |
| C10 | O | C7 | C6 | 179.0° | 179.9° |
| C9 | C11 | C16 | C15 | 175.3° | 179.7° |
| C11 | C9 | C8 | C7 | 177.7° | 179.9° |
| C11 | C9 | C8 | N2 | 0.4° | 0.2° |
| C11 | C9 | C10 | H3 | 2.1° | 0.0° |
| C9 | C11 | C12 | H4 | 3.8° | 0.1° |
| C9 | C11 | C16 | H12 | 4.7° | 0.0° |
| C11 | C16 | C15 | H12 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 176.5° | 179.6° |
| C16 | C11 | C9 | C8 | 5.5° | 130.0° |
| C16 | C11 | C12 | H4 | 179.7° | 179.7° |
| C16 | C15 | C17 | C20 | 67.8° | 119.7° |
| C16 | C15 | C17 | C18 | 42.1° | 142.7° |
| C16 | C15 | C14 | H6 | 179.7° | 179.7° |
| C16 | C15 | C17 | H13 | 166.9° | 11.4° |
| C15 | C17 | C20 | C18 | 126.3° | 114.6° |
| C15 | C17 | C20 | H13 | 125.3° | 130.8° |
| C15 | C17 | C18 | H13 | 124.9° | 130.9° |
| C15 | C17 | C20 | C19 | 133.3° | 140.0° |
| C15 | C17 | C18 | C19 | 133.5° | 140.0° |
| C17 | C15 | C14 | H6 | 2.6° | 0.1° |
| C17 | C15 | C16 | H12 | 3.5° | 0.1° |
| C15 | C17 | C20 | H14 | 16.5° | 25.5° |
| C15 | C17 | C20 | H15 | 109.9° | 105.5° |
| C15 | C17 | C18 | H18 | 109.8° | 105.5° |
| C15 | C17 | C18 | H19 | 16.8° | 25.5° |
| C9 | C8 | C7 | O | 0.7° | 0.2° |
| C9 | C8 | C7 | N2 | 178.3° | 179.8° |
| C9 | C8 | C7 | C6 | 178.6° | 180.0° |
| C9 | C8 | N2 | C4 | 178.2° | 179.8° |
| C8 | C9 | C10 | H3 | 179.2° | 180.0° |
| O | C7 | C8 | C6 | 179.3° | 179.7° |
| O | C7 | C8 | N2 | 179.0° | 180.0° |
| O | C7 | C6 | C5 | 179.2° | 179.7° |
| O | C7 | C6 | H2 | 0.8° | 0.3° |
| C7 | O | C10 | H3 | 179.6° | 179.8° |
| C20 | C17 | C18 | H13 | 108.6° | 114.6° |
| C17 | C20 | C19 | H14 | 116.8° | 114.6° |
| C17 | C20 | C19 | H15 | 116.7° | 114.6° |
| C20 | C17 | C18 | C19 | 7.0° | 25.4° |
| C17 | C20 | H14 | H15 | 128.8° | 131.3° |
| C17 | C20 | C19 | H16 | 123.3° | 140.0° |
| C17 | C20 | C19 | H17 | 109.2° | 89.2° |
| C20 | C17 | C18 | H18 | 123.7° | 139.9° |
| C20 | C17 | C18 | H19 | 109.7° | 89.1° |
| C17 | C18 | C19 | H18 | 116.7° | 114.6° |
| C17 | C18 | C19 | H19 | 116.7° | 114.5° |
| C18 | C17 | C20 | H14 | 109.8° | 89.1° |
| C18 | C17 | C20 | H15 | 123.7° | 139.9° |
| C17 | C18 | C19 | H16 | 123.2° | 139.9° |
| C17 | C18 | C19 | H17 | 109.4° | 89.1° |
| C17 | C18 | H18 | H19 | 128.9° | 131.3° |
| C7 | C8 | N2 | C4 | 0.3° | 0.6° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | N2 | 0.3° | 0.3° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C8 | N2 | C4 | C5 | 0.1° | 0.6° |
| C8 | N2 | C4 | C2 | 177.3° | 179.8° |
| C20 | C19 | C18 | H16 | 116.3° | 114.5° |
| C20 | C19 | C18 | H17 | 116.3° | 114.5° |
| C19 | C20 | C17 | H13 | 101.4° | 89.2° |
| C19 | C20 | H14 | H15 | 128.8° | 131.2° |
| C20 | C19 | H16 | H17 | 130.0° | 131.2° |
| C20 | C19 | C18 | H18 | 123.6° | 140.0° |
| C20 | C19 | C18 | H19 | 109.8° | 89.1° |
| C19 | C18 | C17 | H13 | 101.6° | 89.1° |
| C18 | C19 | C20 | H14 | 109.7° | 89.1° |
| C18 | C19 | C20 | H15 | 123.8° | 140.0° |
| C18 | C19 | H16 | H17 | 129.9° | 131.4° |
| C19 | C18 | H18 | H19 | 128.9° | 131.2° |
| N2 | C4 | C5 | C6 | 0.2° | 0.3° |
| N2 | C4 | C5 | C2 | 177.2° | 179.6° |
| N2 | C4 | C2 | C1 | 6.1° | 0.4° |
| N2 | C4 | C2 | C3 | 173.8° | 179.8° |
| N2 | C4 | C5 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 177.3° | 179.9° |
| C5 | C4 | C2 | C1 | 176.6° | 180.0° |
| C5 | C4 | C2 | C3 | 3.6° | 0.1° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C4 | C2 | C1 | C3 | 179.9° | 179.9° |
| C4 | C2 | C1 | N | 179.0° | 179.9° |
| C4 | C2 | C3 | N1 | 179.4° | 179.9° |
| C2 | C4 | C5 | H1 | 2.7° | 0.1° |
| C4 | C2 | C3 | H10 | 0.5° | 0.0° |
| C4 | C2 | C1 | H11 | 1.0° | 0.2° |
| C2 | C1 | N | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 0.4° | 0.0° |
| C2 | C1 | N | C | 176.7° | 180.0° |
| C2 | C1 | N | N1 | 1.1° | 0.0° |
| C1 | C2 | C3 | H10 | 179.6° | 179.9° |
| C3 | C2 | C1 | N | 0.9° | 0.0° |
| C2 | C3 | N1 | H10 | 180.0° | 180.0° |
| C2 | C3 | N1 | N | 0.2° | 0.0° |
| C3 | C2 | C1 | H11 | 179.1° | 179.9° |
| C1 | N | N1 | C3 | 0.8° | 0.0° |
| C1 | N | C | N1 | 177.7° | 180.0° |
| C1 | N | C | H7 | 177.7° | 90.0° |
| C1 | N | C | H8 | 57.8° | 30.0° |
| C1 | N | C | H9 | 62.3° | 150.0° |
| C3 | N1 | N | C | 177.2° | 180.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C | N | C1 | H11 | 3.3° | 0.1° |
| N1 | N | C | H7 | 0.0° | 90.0° |
| N1 | N | C | H8 | 120.0° | 150.0° |
| N1 | N | C | H9 | 120.0° | 30.0° |
| N | N1 | C3 | H10 | 179.8° | 179.9° |
| N1 | N | C1 | H11 | 178.9° | 179.9° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H4 | C12 | C13 | H5 | 0.5° | 0.1° |
| H5 | C13 | C14 | H6 | 0.5° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H13 | C17 | C20 | H14 | 141.9° | 156.2° |
| H13 | C17 | C20 | H15 | 15.4° | 25.3° |
| H13 | C17 | C18 | H18 | 15.1° | 25.4° |
| H13 | C17 | C18 | H19 | 141.7° | 156.4° |
| H14 | C20 | C19 | H16 | 6.5° | 25.4° |
| H14 | C20 | C19 | H17 | 134.0° | 156.2° |
| H15 | C20 | C19 | H16 | 120.0° | 105.5° |
| H15 | C20 | C19 | H17 | 7.5° | 25.4° |
| H16 | C19 | C18 | H18 | 120.1° | 105.5° |
| H16 | C19 | C18 | H19 | 6.5° | 25.4° |
| H17 | C19 | C18 | H18 | 7.3° | 25.5° |
| H17 | C19 | C18 | H19 | 133.9° | 156.4° |
