H6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.77Å | |
| S2 | O3 | doub | 1.42Å | 1.49Å | |
| S2 | C4 | sing | 1.76Å | 1.77Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | |
| C4 | C10 | doub | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | |
| C6 | N7 | sing | 1.37Å | 1.40Å | |
| C6 | C13 | sing | 1.48Å | 1.48Å | |
| N7 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C8 | C10 | sing | 1.42Å | 1.43Å | |
| C10 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | N12 | trip | 1.14Å | 1.14Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | O19 | sing | 1.36Å | 1.39Å | |
| O19 | C20 | sing | 1.43Å | 1.29Å | |
| C20 | F21 | sing | 1.40Å | 1.32Å | |
| C20 | F22 | sing | 1.40Å | 1.31Å | |
| C20 | F23 | sing | 1.40Å | 1.31Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S2 | O3 | 105.5° | 109.5° |
| C1 | S2 | C4 | 98.6° | 103.0° |
| S2 | C1 | H1 | 109.5° | 109.4° |
| S2 | C1 | H1A | 109.4° | 109.4° |
| S2 | C1 | H1B | 109.5° | 109.4° |
| O3 | S2 | C4 | 107.6° | 103.0° |
| S2 | C4 | C5 | 117.3° | 120.5° |
| S2 | C4 | C10 | 121.2° | 120.4° |
| C5 | C4 | C10 | 121.6° | 119.1° |
| C4 | C5 | C6 | 119.7° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | C10 | C8 | 120.9° | 119.2° |
| C4 | C10 | C11 | 122.9° | 120.4° |
| C5 | C6 | N7 | 117.7° | 120.8° |
| C5 | C6 | C13 | 124.6° | 119.6° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| N7 | C6 | C13 | 117.5° | 119.6° |
| C6 | N7 | C8 | 125.3° | 120.9° |
| C6 | N7 | HN7 | 117.4° | 119.6° |
| C6 | C13 | C14 | 121.6° | 120.1° |
| C6 | C13 | C18 | 120.0° | 120.1° |
| N7 | C8 | O9 | 121.0° | 120.0° |
| N7 | C8 | C10 | 114.9° | 120.1° |
| C8 | N7 | HN7 | 117.4° | 119.6° |
| O9 | C8 | C10 | 124.0° | 120.0° |
| C8 | C10 | C11 | 116.2° | 120.4° |
| C10 | C11 | N12 | 178.0° | 179.9° |
| C14 | C13 | C18 | 118.3° | 119.8° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C13 | C18 | C17 | 120.2° | 119.8° |
| C13 | C18 | H18 | 119.9° | 120.2° |
| C14 | C15 | C16 | 120.8° | 120.2° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | H15 | 119.6° | 119.9° |
| C15 | C16 | C17 | 118.6° | 120.3° |
| C16 | C15 | H15 | 119.6° | 119.8° |
| C15 | C16 | H16 | 120.7° | 119.9° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C16 | C17 | O19 | 119.3° | 120.0° |
| C17 | C16 | H16 | 120.7° | 119.9° |
| C18 | C17 | O19 | 119.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.1° |
| C17 | O19 | C20 | 120.5° | 117.0° |
| O19 | C20 | F21 | 107.9° | 109.5° |
| O19 | C20 | F22 | 114.6° | 109.5° |
| O19 | C20 | F23 | 114.1° | 109.5° |
| F21 | C20 | F22 | 109.5° | 109.4° |
| F21 | C20 | F23 | 108.8° | 109.5° |
| F22 | C20 | F23 | 101.7° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.6° |
| H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S2 | O3 | C4 | 104.5° | 109.1° |
| C1 | S2 | C4 | C5 | 95.0° | 65.0° |
| C1 | S2 | C4 | C10 | 84.1° | 114.7° |
| S2 | C1 | H1 | H1A | 120.0° | 119.9° |
| S2 | C1 | H1 | H1B | 120.0° | 120.0° |
| S2 | C1 | H1A | H1B | 120.0° | 120.0° |
| O3 | S2 | C4 | C5 | 14.3° | 48.8° |
| O3 | S2 | C4 | C10 | 166.6° | 131.4° |
| O3 | S2 | C1 | H1 | 0.0° | 71.0° |
| O3 | S2 | C1 | H1A | 120.0° | 169.1° |
| O3 | S2 | C1 | H1B | 120.0° | 49.1° |
| S2 | C4 | C5 | C10 | 179.0° | 179.8° |
| S2 | C4 | C5 | C6 | 179.9° | 180.0° |
| S2 | C4 | C10 | C8 | 179.7° | 179.7° |
| S2 | C4 | C10 | C11 | 0.5° | 0.1° |
| C4 | S2 | C1 | H1 | 111.1° | 179.9° |
| C4 | S2 | C1 | H1A | 129.0° | 60.0° |
| C4 | S2 | C1 | H1B | 9.0° | 60.0° |
| S2 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 0.7° | 0.0° |
| C4 | C5 | C6 | C13 | 176.0° | 180.0° |
| C5 | C4 | C10 | C8 | 0.7° | 0.5° |
| C5 | C4 | C10 | C11 | 178.5° | 179.7° |
| C10 | C4 | C5 | C6 | 1.0° | 0.3° |
| C4 | C10 | C8 | N7 | 0.1° | 0.5° |
| C4 | C10 | C8 | O9 | 179.7° | 179.8° |
| C4 | C10 | C8 | C11 | 179.2° | 179.8° |
| C4 | C10 | C11 | N12 | 67.1° | 14.3° |
| C10 | C4 | C5 | H5 | 179.0° | 179.8° |
| C5 | C6 | N7 | C13 | 175.6° | 180.0° |
| C5 | C6 | N7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C13 | C14 | 162.9° | 0.0° |
| C5 | C6 | C13 | C18 | 20.7° | 179.7° |
| C5 | C6 | N7 | HN7 | 179.8° | 180.0° |
| C6 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C6 | N7 | C8 | O9 | 180.0° | 180.0° |
| C6 | N7 | C8 | C10 | 0.2° | 0.2° |
| N7 | C6 | C13 | C14 | 21.8° | 180.0° |
| N7 | C6 | C13 | C18 | 154.6° | 0.3° |
| N7 | C6 | C5 | H5 | 179.3° | 180.0° |
| C13 | C6 | N7 | C8 | 175.8° | 180.0° |
| C6 | C13 | C14 | C18 | 176.5° | 179.8° |
| C6 | C13 | C14 | C15 | 177.6° | 180.0° |
| C6 | C13 | C18 | C17 | 177.6° | 179.7° |
| C13 | C6 | C5 | H5 | 4.0° | 0.1° |
| C13 | C6 | N7 | HN7 | 4.2° | 0.0° |
| C6 | C13 | C14 | H14 | 2.4° | 0.0° |
| C6 | C13 | C18 | H18 | 2.4° | 0.1° |
| N7 | C8 | O9 | C10 | 179.8° | 179.7° |
| N7 | C8 | C10 | C11 | 179.1° | 179.7° |
| O9 | C8 | C10 | C11 | 1.1° | 0.0° |
| O9 | C8 | N7 | HN7 | 0.0° | 0.0° |
| C8 | C10 | C11 | N12 | 112.1° | 165.5° |
| C10 | C8 | N7 | HN7 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C14 | C13 | C18 | C17 | 1.0° | 0.6° |
| C13 | C14 | C15 | H15 | 178.9° | 180.0° |
| C14 | C13 | C18 | H18 | 178.9° | 179.7° |
| C18 | C13 | C14 | C15 | 1.1° | 0.2° |
| C13 | C18 | C17 | C16 | 0.9° | 0.6° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C13 | C18 | C17 | O19 | 179.4° | 179.7° |
| C18 | C13 | C14 | H14 | 178.9° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.9° | 0.1° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.9° | 0.2° |
| C15 | C16 | C17 | O19 | 179.3° | 180.0° |
| C16 | C15 | C14 | H14 | 178.9° | 179.9° |
| C16 | C17 | C18 | O19 | 178.5° | 179.8° |
| C16 | C17 | O19 | C20 | 106.5° | 0.0° |
| C17 | C16 | C15 | H15 | 179.1° | 180.0° |
| C16 | C17 | C18 | H18 | 179.0° | 179.7° |
| C18 | C17 | O19 | C20 | 74.9° | 179.8° |
| C18 | C17 | C16 | H16 | 179.1° | 179.7° |
| C17 | O19 | C20 | F21 | 175.6° | 60.0° |
| C17 | O19 | C20 | F22 | 53.4° | 180.0° |
| C17 | O19 | C20 | F23 | 63.3° | 60.0° |
| O19 | C17 | C16 | H16 | 0.6° | 0.1° |
| O19 | C17 | C18 | H18 | 0.5° | 0.1° |
| O19 | C20 | F21 | F22 | 125.3° | 120.0° |
| O19 | C20 | F21 | F23 | 124.3° | 120.0° |
| O19 | C20 | F22 | F23 | 123.6° | 120.1° |
| F21 | C20 | F22 | F23 | 115.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H14 | C14 | C15 | H15 | 1.1° | 0.0° |
| H15 | C15 | C16 | H16 | 1.0° | 0.1° |
