2H2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C | sing | 1.40Å | 1.30Å | |
| F2 | C | sing | 1.40Å | 1.32Å | |
| O | C3 | doub | 1.22Å | 1.23Å | |
| C | F | sing | 1.40Å | 1.32Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | N | sing | 1.35Å | 1.35Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.46Å | |
| C2 | N | sing | 1.47Å | 1.43Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.45Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.62Å | |
| S | N1 | sing | 1.66Å | 1.58Å | |
| C7 | C10 | sing | 1.43Å | 1.31Å | |
| C7 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | trip | 1.17Å | 1.18Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.50Å | |
| N1 | C12 | sing | 1.46Å | 1.46Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C | F2 | 107.4° | 109.5° |
| F1 | C | F | 108.3° | 109.5° |
| F1 | C | C1 | 107.9° | 109.5° |
| F2 | C | F | 109.7° | 109.5° |
| F2 | C | C1 | 109.5° | 109.5° |
| O | C3 | C4 | 117.1° | 120.0° |
| O | C3 | N | 122.7° | 120.0° |
| F | C | C1 | 113.8° | 109.4° |
| C | C1 | C2 | 115.8° | 109.5° |
| C | C1 | H16 | 107.9° | 109.5° |
| C | C1 | H17 | 107.8° | 109.4° |
| C8 | C9 | C4 | 117.7° | 120.0° |
| C9 | C8 | C7 | 122.3° | 120.0° |
| C9 | C8 | H11 | 118.9° | 120.0° |
| C8 | C9 | H12 | 121.2° | 120.0° |
| C9 | C4 | C3 | 119.1° | 120.0° |
| C9 | C4 | C5 | 120.9° | 120.0° |
| C4 | C9 | H12 | 121.2° | 120.0° |
| C1 | C2 | N | 108.1° | 109.5° |
| C1 | C2 | H14 | 109.8° | 109.5° |
| C1 | C2 | H15 | 109.8° | 109.5° |
| C2 | C1 | H16 | 107.9° | 109.5° |
| C2 | C1 | H17 | 107.9° | 109.5° |
| C4 | C3 | N | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | N | C2 | 122.0° | 120.0° |
| C3 | N | H13 | 119.0° | 120.0° |
| C8 | C7 | C10 | 117.2° | 119.9° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C7 | C8 | H11 | 118.8° | 120.1° |
| O1 | S | O2 | 111.6° | 123.2° |
| O1 | S | C13 | 107.8° | 106.4° |
| O1 | S | N1 | 109.0° | 106.4° |
| C2 | N | H13 | 119.0° | 120.0° |
| N | C2 | H14 | 109.8° | 109.5° |
| N | C2 | H15 | 109.8° | 109.5° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H10 | 120.2° | 120.0° |
| O2 | S | C13 | 110.5° | 106.4° |
| O2 | S | N1 | 107.3° | 106.4° |
| C17 | C18 | C13 | 120.1° | 120.0° |
| C18 | C17 | C16 | 121.4° | 120.0° |
| C17 | C18 | H1 | 120.0° | 120.0° |
| C18 | C17 | H2 | 119.3° | 119.9° |
| C18 | C13 | S | 120.8° | 120.0° |
| C18 | C13 | C14 | 119.1° | 120.0° |
| C13 | C18 | H1 | 120.0° | 120.0° |
| C13 | S | N1 | 110.6° | 107.2° |
| S | C13 | C14 | 120.1° | 120.0° |
| S | N1 | C12 | 115.2° | 120.0° |
| S | N1 | H6 | 108.0° | 120.0° |
| C10 | C7 | C6 | 121.6° | 120.0° |
| C7 | C10 | C11 | 178.7° | 179.9° |
| C7 | C6 | C5 | 118.6° | 120.0° |
| C7 | C6 | H9 | 120.7° | 120.0° |
| C17 | C16 | C15 | 118.1° | 120.0° |
| C16 | C17 | H2 | 119.3° | 120.1° |
| C17 | C16 | H3 | 121.0° | 119.9° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H5 | 120.2° | 119.9° |
| C10 | C11 | C12 | 177.9° | 180.0° |
| C5 | C6 | H9 | 120.7° | 120.0° |
| C6 | C5 | H10 | 120.2° | 120.0° |
| C11 | C12 | N1 | 116.3° | 109.5° |
| C11 | C12 | H7 | 107.7° | 109.5° |
| C11 | C12 | H8 | 107.7° | 109.5° |
| C12 | N1 | H6 | 108.0° | 120.0° |
| N1 | C12 | H7 | 107.7° | 109.5° |
| N1 | C12 | H8 | 107.7° | 109.5° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C15 | C16 | H3 | 120.9° | 120.0° |
| C16 | C15 | H4 | 119.2° | 120.0° |
| C14 | C15 | H4 | 119.2° | 120.0° |
| C15 | C14 | H5 | 120.2° | 120.0° |
| H7 | C12 | H8 | 109.4° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C | F2 | F | 117.5° | 120.0° |
| F1 | C | F2 | C1 | 116.9° | 120.0° |
| F1 | C | F | C1 | 120.0° | 120.0° |
| F1 | C | C1 | C2 | 62.9° | 180.0° |
| F1 | C | C1 | H16 | 176.2° | 60.0° |
| F1 | C | C1 | H17 | 58.1° | 60.0° |
| F2 | C | F | C1 | 123.0° | 120.0° |
| F2 | C | C1 | C2 | 179.5° | 60.0° |
| F2 | C | C1 | H16 | 59.6° | 180.0° |
| F2 | C | C1 | H17 | 58.6° | 60.0° |
| O | C3 | C4 | C9 | 6.6° | 0.0° |
| O | C3 | C4 | N | 177.1° | 180.0° |
| O | C3 | N | C2 | 1.1° | 0.0° |
| O | C3 | C4 | C5 | 173.1° | 179.7° |
| O | C3 | N | H13 | 178.9° | 179.9° |
| F | C | C1 | C2 | 57.3° | 60.0° |
| F | C | C1 | H16 | 63.6° | 60.0° |
| F | C | C1 | H17 | 178.3° | 180.0° |
| C | C1 | C2 | H16 | 120.9° | 120.0° |
| C | C1 | C2 | H17 | 120.9° | 120.0° |
| C | C1 | C2 | N | 165.1° | 180.0° |
| C | C1 | C2 | H14 | 45.3° | 60.0° |
| C | C1 | C2 | H15 | 75.1° | 60.0° |
| C | C1 | H16 | H17 | 117.1° | 120.0° |
| C8 | C9 | C4 | H12 | 180.0° | 179.9° |
| C8 | C9 | C4 | C3 | 178.8° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 0.9° | 0.2° |
| C9 | C8 | C7 | C10 | 176.9° | 180.0° |
| C9 | C8 | C7 | C6 | 5.9° | 0.3° |
| C9 | C4 | C3 | C5 | 179.7° | 179.7° |
| C9 | C4 | C3 | N | 176.3° | 180.0° |
| C4 | C9 | C8 | C7 | 2.5° | 0.1° |
| C9 | C4 | C5 | C6 | 1.0° | 0.3° |
| C9 | C4 | C5 | H10 | 179.0° | 179.8° |
| C4 | C9 | C8 | H11 | 177.5° | 180.0° |
| C1 | C2 | N | C3 | 81.3° | 180.0° |
| C1 | C2 | N | H14 | 119.8° | 120.0° |
| C1 | C2 | N | H15 | 119.8° | 120.0° |
| C1 | C2 | N | H13 | 98.6° | 0.1° |
| C1 | C2 | H14 | H15 | 120.7° | 120.0° |
| C2 | C1 | H16 | H17 | 117.2° | 120.0° |
| C4 | C3 | N | C2 | 178.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.7° | 180.0° |
| C3 | C4 | C5 | H10 | 1.3° | 0.1° |
| C3 | C4 | C9 | H12 | 1.2° | 0.0° |
| C4 | C3 | N | H13 | 2.0° | 0.0° |
| C3 | N | C2 | H13 | 180.0° | 179.9° |
| N | C3 | C4 | C5 | 4.0° | 0.3° |
| C3 | N | C2 | H14 | 38.4° | 60.0° |
| C3 | N | C2 | H15 | 158.9° | 60.0° |
| C8 | C7 | C10 | C6 | 170.9° | 179.7° |
| C8 | C7 | C10 | C11 | 56.5° | 142.5° |
| C8 | C7 | C6 | C5 | 5.6° | 0.2° |
| C8 | C7 | C6 | H9 | 174.4° | 179.7° |
| C7 | C8 | C9 | H12 | 177.5° | 180.0° |
| O1 | S | O2 | C13 | 120.0° | 123.0° |
| O1 | S | O2 | N1 | 119.4° | 123.0° |
| O1 | S | C13 | C18 | 12.7° | 156.7° |
| O1 | S | C13 | N1 | 119.1° | 113.6° |
| O1 | S | C13 | C14 | 168.1° | 23.5° |
| O1 | S | N1 | C12 | 50.2° | 178.6° |
| O1 | S | N1 | H6 | 70.6° | 1.5° |
| N | C2 | H14 | H15 | 120.6° | 120.0° |
| N | C2 | C1 | H16 | 74.0° | 60.0° |
| N | C2 | C1 | H17 | 44.2° | 60.0° |
| C4 | C5 | C6 | C7 | 2.2° | 0.1° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | H9 | 177.7° | 180.0° |
| C5 | C4 | C9 | H12 | 179.1° | 179.7° |
| O2 | S | C13 | C18 | 134.9° | 23.8° |
| O2 | S | C13 | N1 | 118.7° | 113.5° |
| O2 | S | C13 | C14 | 45.9° | 156.5° |
| O2 | S | N1 | C12 | 171.2° | 48.5° |
| O2 | S | N1 | H6 | 50.4° | 131.5° |
| C17 | C18 | C13 | H1 | 180.0° | 180.0° |
| C17 | C18 | C13 | S | 178.7° | 180.0° |
| C18 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.5° | 0.3° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H3 | 179.8° | 180.0° |
| C18 | C13 | S | C14 | 179.2° | 179.8° |
| C18 | C13 | S | N1 | 106.4° | 89.7° |
| C13 | C18 | C17 | C16 | 0.4° | 0.1° |
| C18 | C13 | C14 | C15 | 0.5° | 0.5° |
| C13 | C18 | C17 | H2 | 179.6° | 179.9° |
| C18 | C13 | C14 | H5 | 179.5° | 179.7° |
| C13 | S | N1 | C12 | 68.2° | 65.0° |
| S | C13 | C14 | C15 | 178.7° | 179.8° |
| S | C13 | C18 | H1 | 1.3° | 0.0° |
| S | C13 | C14 | H5 | 1.3° | 0.1° |
| C13 | S | N1 | H6 | 171.0° | 115.0° |
| N1 | S | C13 | C14 | 72.8° | 90.0° |
| S | N1 | C12 | C11 | 108.6° | 165.0° |
| S | N1 | C12 | H6 | 120.8° | 180.0° |
| S | N1 | C12 | H7 | 12.4° | 74.9° |
| S | N1 | C12 | H8 | 130.4° | 45.0° |
| C10 | C7 | C6 | C5 | 176.1° | 180.0° |
| C7 | C10 | C11 | C12 | 55.6° | 150.5° |
| C10 | C7 | C6 | H9 | 3.8° | 0.0° |
| C10 | C7 | C8 | H11 | 3.2° | 0.0° |
| C6 | C7 | C10 | C11 | 114.3° | 37.3° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | H10 | 177.8° | 179.9° |
| C6 | C7 | C8 | H11 | 174.1° | 179.8° |
| C17 | C16 | C15 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C17 | C18 | H1 | 179.7° | 180.0° |
| C17 | C16 | C15 | H4 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.5° |
| C13 | C14 | C15 | H5 | 180.0° | 179.8° |
| C14 | C13 | C18 | H1 | 179.5° | 179.8° |
| C13 | C14 | C15 | H4 | 179.6° | 179.8° |
| C10 | C11 | C12 | N1 | 163.7° | 7.7° |
| C10 | C11 | C12 | H7 | 75.2° | 112.4° |
| C10 | C11 | C12 | H8 | 42.7° | 127.7° |
| C11 | C12 | N1 | H7 | 121.0° | 120.1° |
| C11 | C12 | N1 | H8 | 121.0° | 120.0° |
| C11 | C12 | N1 | H6 | 12.2° | 15.0° |
| C11 | C12 | H7 | H8 | 116.9° | 120.0° |
| N1 | C12 | H7 | H8 | 116.9° | 119.9° |
| C16 | C15 | C14 | H4 | 180.0° | 179.8° |
| C15 | C16 | C17 | H2 | 179.8° | 180.0° |
| C16 | C15 | C14 | H5 | 179.6° | 179.7° |
| C14 | C15 | C16 | H3 | 179.7° | 179.9° |
| H1 | C18 | C17 | H2 | 0.3° | 0.0° |
| H2 | C17 | C16 | H3 | 0.2° | 0.0° |
| H3 | C16 | C15 | H4 | 0.3° | 0.1° |
| H4 | C15 | C14 | H5 | 0.4° | 0.1° |
| H6 | N1 | C12 | H7 | 133.2° | 105.1° |
| H6 | N1 | C12 | H8 | 108.8° | 135.0° |
| H9 | C6 | C5 | H10 | 2.2° | 0.1° |
| H11 | C8 | C9 | H12 | 2.5° | 0.1° |
| H13 | N | C2 | H14 | 141.6° | 120.0° |
| H13 | N | C2 | H15 | 21.2° | 120.0° |
| H14 | C2 | C1 | H16 | 166.2° | 180.0° |
| H14 | C2 | C1 | H17 | 75.6° | 60.0° |
| H15 | C2 | C1 | H16 | 45.8° | 60.0° |
| H15 | C2 | C1 | H17 | 164.0° | 180.0° |
