HRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C17 | sing | 1.40Å | 1.32Å | |
| C17 | F | sing | 1.40Å | 1.34Å | |
| C17 | F1 | sing | 1.40Å | 1.32Å | |
| C17 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C9 | C8 | doub | 1.33Å | 1.35Å | |
| C9 | S1 | sing | 1.77Å | 1.73Å | |
| C8 | N3 | sing | 1.36Å | 1.36Å | |
| N3 | C7 | sing | 1.35Å | 1.30Å | |
| S1 | C7 | sing | 1.72Å | 1.74Å | |
| C7 | N2 | doub | 1.34Å | 1.38Å | |
| N2 | C6 | sing | 1.33Å | 1.37Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | S | sing | 1.81Å | 1.80Å | |
| S | C4 | sing | 1.76Å | 1.75Å | |
| C4 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C18 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C17 | F | 106.1° | 109.5° |
| F2 | C17 | F1 | 108.6° | 109.5° |
| F2 | C17 | C15 | 112.6° | 109.5° |
| F | C17 | F1 | 105.4° | 109.4° |
| F | C17 | C15 | 111.7° | 109.5° |
| F1 | C17 | C15 | 112.1° | 109.5° |
| C17 | C15 | C14 | 120.8° | 120.0° |
| C17 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.9° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C11 | C16 | 118.6° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.0° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C16 | C11 | C10 | 120.2° | 120.0° |
| C11 | C16 | H16 | 119.5° | 120.0° |
| C11 | C10 | C9 | 110.6° | 109.5° |
| C11 | C10 | H101 | 109.2° | 109.5° |
| C11 | C10 | H102 | 109.2° | 109.5° |
| C10 | C9 | C8 | 123.1° | 127.3° |
| C10 | C9 | S1 | 127.8° | 127.2° |
| C9 | C10 | H101 | 109.2° | 109.4° |
| C9 | C10 | H102 | 109.2° | 109.5° |
| C8 | C9 | S1 | 109.1° | 105.5° |
| C9 | C8 | N3 | 117.4° | 116.8° |
| C9 | C8 | H8 | 121.3° | 121.6° |
| C9 | S1 | C7 | 88.3° | 94.8° |
| C8 | N3 | C7 | 109.4° | 117.1° |
| N3 | C8 | H8 | 121.3° | 121.6° |
| C8 | N3 | H3 | 125.3° | 121.4° |
| N3 | C7 | S1 | 115.8° | 105.8° |
| N3 | C7 | N2 | 119.7° | 127.1° |
| C7 | N3 | H3 | 125.3° | 121.5° |
| S1 | C7 | N2 | 124.5° | 127.1° |
| C7 | N2 | C6 | 123.9° | 120.0° |
| N2 | C6 | O | 124.8° | 120.0° |
| N2 | C6 | C5 | 112.0° | 119.9° |
| O | C6 | C5 | 123.2° | 120.0° |
| C6 | C5 | S | 110.1° | 109.5° |
| C6 | C5 | H51C | 109.3° | 109.5° |
| C6 | C5 | H52C | 109.3° | 109.5° |
| C5 | S | C4 | 101.7° | 100.0° |
| S | C5 | H51C | 109.3° | 109.4° |
| S | C5 | H52C | 109.3° | 109.4° |
| S | C4 | N | 116.3° | 119.2° |
| S | C4 | N1 | 116.2° | 119.2° |
| N | C4 | N1 | 127.5° | 121.6° |
| C4 | N | C3 | 115.6° | 120.7° |
| C4 | N1 | C1 | 115.6° | 120.7° |
| N | C3 | C18 | 116.4° | 120.4° |
| N | C3 | C2 | 121.4° | 119.2° |
| C18 | C3 | C2 | 122.2° | 120.4° |
| C3 | C18 | H181 | 109.5° | 109.5° |
| C3 | C18 | H182 | 109.5° | 109.5° |
| C3 | C18 | H183 | 109.5° | 109.5° |
| C3 | C2 | C1 | 118.5° | 118.6° |
| C3 | C2 | H2 | 120.7° | 120.7° |
| C2 | C1 | N1 | 121.3° | 119.2° |
| C2 | C1 | C | 122.1° | 120.4° |
| C1 | C2 | H2 | 120.7° | 120.7° |
| N1 | C1 | C | 116.6° | 120.4° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.4° |
| C1 | C | HC3 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C17 | F | F1 | 115.1° | 120.0° |
| F2 | C17 | F | C15 | 123.0° | 120.0° |
| F2 | C17 | F1 | C15 | 125.0° | 120.0° |
| F2 | C17 | C15 | C14 | 10.6° | 0.0° |
| F2 | C17 | C15 | C16 | 169.9° | 179.8° |
| F | C17 | F1 | C15 | 121.7° | 120.0° |
| F | C17 | C15 | C14 | 108.6° | 120.0° |
| F | C17 | C15 | C16 | 70.8° | 59.7° |
| F1 | C17 | C15 | C14 | 133.3° | 120.0° |
| F1 | C17 | C15 | C16 | 47.2° | 60.2° |
| C17 | C15 | C14 | C16 | 179.5° | 179.8° |
| C17 | C15 | C14 | C13 | 179.0° | 180.0° |
| C17 | C15 | C16 | C11 | 179.6° | 179.8° |
| C17 | C15 | C14 | H14 | 1.0° | 0.0° |
| C17 | C15 | C16 | H16 | 0.4° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.4° |
| C14 | C15 | C16 | H16 | 179.9° | 179.8° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.2° |
| C15 | C16 | C11 | C12 | 1.1° | 0.4° |
| C15 | C16 | C11 | H16 | 180.0° | 179.8° |
| C15 | C16 | C11 | C10 | 178.1° | 179.7° |
| C16 | C15 | C14 | H14 | 179.6° | 179.8° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C14 | C13 | C12 | H12 | 178.8° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.7° | 0.1° |
| C13 | C12 | C11 | C10 | 178.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C12 | C11 | C16 | C10 | 177.0° | 179.9° |
| C12 | C11 | C10 | C9 | 145.1° | 90.1° |
| C12 | C11 | C16 | H16 | 178.8° | 179.8° |
| C11 | C12 | C13 | H13 | 178.8° | 180.0° |
| C12 | C11 | C10 | H101 | 94.7° | 150.0° |
| C12 | C11 | C10 | H102 | 24.9° | 30.0° |
| C16 | C11 | C10 | C9 | 31.8° | 89.8° |
| C16 | C11 | C12 | H12 | 178.3° | 179.9° |
| C16 | C11 | C10 | H101 | 88.3° | 30.1° |
| C16 | C11 | C10 | H102 | 152.0° | 150.1° |
| C11 | C10 | C9 | H101 | 120.2° | 120.0° |
| C11 | C10 | C9 | H102 | 120.2° | 120.1° |
| C11 | C10 | C9 | C8 | 33.1° | 95.0° |
| C11 | C10 | C9 | S1 | 144.0° | 85.4° |
| C10 | C11 | C16 | H16 | 1.8° | 0.1° |
| C10 | C11 | C12 | H12 | 1.4° | 0.0° |
| C11 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | C9 | C8 | S1 | 177.6° | 179.7° |
| C10 | C9 | C8 | N3 | 177.9° | 180.0° |
| C10 | C9 | S1 | C7 | 177.6° | 180.0° |
| C9 | C10 | H101 | H102 | 119.5° | 120.0° |
| C10 | C9 | C8 | H8 | 2.1° | 0.1° |
| C9 | C8 | N3 | H8 | 180.0° | 179.9° |
| C9 | C8 | N3 | C7 | 0.2° | 0.1° |
| C8 | C9 | S1 | C7 | 0.2° | 0.3° |
| C8 | C9 | C10 | H101 | 153.3° | 25.0° |
| C8 | C9 | C10 | H102 | 87.1° | 145.0° |
| C9 | C8 | N3 | H3 | 179.7° | 180.0° |
| S1 | C9 | C8 | N3 | 0.3° | 0.3° |
| C9 | S1 | C7 | N3 | 0.1° | 0.3° |
| C9 | S1 | C7 | N2 | 179.7° | 179.9° |
| S1 | C9 | C10 | H101 | 23.8° | 154.7° |
| S1 | C9 | C10 | H102 | 95.8° | 34.7° |
| S1 | C9 | C8 | H8 | 179.7° | 179.8° |
| C8 | N3 | C7 | H3 | 180.0° | 180.0° |
| C8 | N3 | C7 | S1 | 0.1° | 0.2° |
| C8 | N3 | C7 | N2 | 179.5° | 180.0° |
| N3 | C7 | S1 | N2 | 179.6° | 179.8° |
| N3 | C7 | N2 | C6 | 173.5° | 180.0° |
| C7 | N3 | C8 | H8 | 179.8° | 180.0° |
| S1 | C7 | N2 | C6 | 6.9° | 0.2° |
| S1 | C7 | N3 | H3 | 179.9° | 179.8° |
| C7 | N2 | C6 | O | 7.4° | 0.0° |
| C7 | N2 | C6 | C5 | 173.6° | 180.0° |
| N2 | C7 | N3 | H3 | 0.5° | 0.1° |
| N2 | C6 | O | C5 | 178.8° | 180.0° |
| N2 | C6 | C5 | S | 171.5° | 180.0° |
| N2 | C6 | C5 | H51C | 68.4° | 60.0° |
| N2 | C6 | C5 | H52C | 51.4° | 60.0° |
| O | C6 | C5 | S | 9.5° | 0.0° |
| O | C6 | C5 | H51C | 110.6° | 120.0° |
| O | C6 | C5 | H52C | 129.6° | 119.9° |
| C6 | C5 | S | H51C | 120.1° | 120.0° |
| C6 | C5 | S | H52C | 120.1° | 120.0° |
| C6 | C5 | S | C4 | 76.6° | 180.0° |
| C6 | C5 | H51C | H52C | 119.7° | 120.1° |
| C5 | S | C4 | N | 3.1° | 180.0° |
| C5 | S | C4 | N1 | 179.2° | 0.3° |
| S | C5 | H51C | H52C | 119.7° | 119.9° |
| S | C4 | N | N1 | 177.4° | 179.8° |
| S | C4 | N | C3 | 179.2° | 180.0° |
| S | C4 | N1 | C1 | 179.1° | 179.7° |
| C4 | S | C5 | H51C | 163.3° | 60.0° |
| C4 | S | C5 | H52C | 43.4° | 60.0° |
| C4 | N | C3 | C18 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 0.6° | 0.0° |
| N | C4 | N1 | C1 | 1.7° | 0.5° |
| N1 | C4 | N | C3 | 1.8° | 0.2° |
| C4 | N1 | C1 | C2 | 0.4° | 0.5° |
| C4 | N1 | C1 | C | 177.8° | 179.7° |
| N | C3 | C18 | C2 | 179.4° | 180.0° |
| N | C3 | C2 | C1 | 0.4° | 0.0° |
| N | C3 | C18 | H181 | 0.0° | 90.0° |
| N | C3 | C18 | H182 | 120.0° | 150.0° |
| N | C3 | C18 | H183 | 120.0° | 30.0° |
| N | C3 | C2 | H2 | 179.6° | 180.0° |
| C18 | C3 | C2 | C1 | 178.9° | 179.9° |
| C3 | C18 | H181 | H182 | 120.0° | 120.0° |
| C3 | C18 | H181 | H183 | 120.0° | 120.0° |
| C3 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C3 | C2 | H2 | 1.1° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 0.5° | 0.3° |
| C3 | C2 | C1 | C | 178.6° | 180.0° |
| C2 | C3 | C18 | H181 | 179.3° | 90.0° |
| C2 | C3 | C18 | H182 | 59.4° | 30.0° |
| C2 | C3 | C18 | H183 | 60.6° | 150.0° |
| C2 | C1 | N1 | C | 178.2° | 179.8° |
| C2 | C1 | C | HC1 | 178.2° | 90.0° |
| C2 | C1 | C | HC2 | 58.2° | 150.0° |
| C2 | C1 | C | HC3 | 61.8° | 30.0° |
| N1 | C1 | C2 | H2 | 179.5° | 179.8° |
| N1 | C1 | C | HC1 | 0.0° | 89.8° |
| N1 | C1 | C | HC2 | 120.0° | 30.2° |
| N1 | C1 | C | HC3 | 120.0° | 150.2° |
| C | C1 | C2 | H2 | 1.3° | 0.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C12 | H12 | 1.2° | 0.0° |
| H8 | C8 | N3 | H3 | 0.2° | 0.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.1° |
