33T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C13 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N2 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N2 | S1 | sing | 1.66Å | 1.73Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | C6 | sing | 1.76Å | 1.78Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.48Å | |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | CL1 | sing | 1.74Å | 1.72Å | |
| O3 | C12 | doub | 1.22Å | 1.23Å | |
| C12 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| F4 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | F2 | sing | 1.40Å | 1.36Å | |
| C19 | F1 | sing | 1.40Å | 1.36Å | |
| C19 | F3 | sing | 1.40Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.6° | 109.6° |
| C1 | C2 | N2 | 112.8° | 109.6° |
| C1 | C2 | H2 | 104.6° | 109.6° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C3 | C2 | N2 | 108.4° | 108.6° |
| C3 | C2 | H2 | 109.3° | 109.8° |
| C2 | C3 | N1 | 112.8° | 109.4° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C2 | C3 | H3A | 107.7° | 109.5° |
| N2 | C2 | H2 | 109.1° | 109.7° |
| C2 | N2 | C5 | 116.1° | 118.2° |
| C2 | N2 | S1 | 121.1° | 120.9° |
| N1 | C3 | H3 | 108.4° | 109.5° |
| N1 | C3 | H3A | 107.6° | 109.4° |
| C3 | N1 | C13 | 116.2° | 111.0° |
| C3 | N1 | C4 | 117.1° | 111.3° |
| H3 | C3 | H3A | 112.1° | 109.5° |
| C13 | N1 | C4 | 112.3° | 111.0° |
| N1 | C13 | C14 | 120.6° | 120.0° |
| N1 | C13 | C18 | 120.5° | 120.1° |
| N1 | C4 | C5 | 110.1° | 109.3° |
| N1 | C4 | H4 | 109.3° | 109.6° |
| N1 | C4 | H4A | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C5 | C4 | H4A | 109.1° | 109.5° |
| C4 | C5 | N2 | 106.2° | 108.5° |
| C4 | C5 | H5 | 110.6° | 109.6° |
| C4 | C5 | H5A | 111.3° | 109.6° |
| H4 | C4 | H4A | 109.9° | 109.5° |
| N2 | C5 | H5 | 110.6° | 109.6° |
| N2 | C5 | H5A | 111.3° | 109.8° |
| C5 | N2 | S1 | 120.9° | 120.9° |
| H5 | C5 | H5A | 106.9° | 109.6° |
| N2 | S1 | O2 | 105.9° | 106.4° |
| N2 | S1 | O1 | 110.2° | 106.4° |
| N2 | S1 | C6 | 100.7° | 107.2° |
| O2 | S1 | O1 | 121.4° | 123.2° |
| O2 | S1 | C6 | 109.5° | 106.4° |
| O1 | S1 | C6 | 107.3° | 106.4° |
| S1 | C6 | C7 | 116.2° | 119.9° |
| S1 | C6 | C11 | 124.3° | 119.9° |
| C7 | C6 | C11 | 119.5° | 120.3° |
| C6 | C7 | C8 | 120.8° | 120.1° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C6 | C11 | C10 | 119.4° | 120.1° |
| C6 | C11 | CL1 | 125.6° | 119.9° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.1° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C8 | C9 | C10 | 119.6° | 119.8° |
| C8 | C9 | C12 | 122.9° | 120.1° |
| C10 | C9 | C12 | 117.5° | 120.1° |
| C9 | C10 | C11 | 121.0° | 119.8° |
| C9 | C10 | H10 | 119.5° | 120.1° |
| C9 | C12 | O3 | 120.0° | 120.0° |
| C9 | C12 | N3 | 116.2° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.1° |
| C10 | C11 | CL1 | 115.0° | 119.9° |
| O3 | C12 | N3 | 123.7° | 120.0° |
| C12 | N3 | HN3 | 110.1° | 120.0° |
| C12 | N3 | HN3A | 124.9° | 120.0° |
| HN3 | N3 | HN3A | 125.0° | 120.0° |
| C14 | C13 | C18 | 118.9° | 119.9° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | H14 | 119.3° | 120.0° |
| C13 | C18 | C17 | 119.1° | 120.0° |
| C13 | C18 | C19 | 120.7° | 120.0° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.1° |
| C14 | C15 | H15 | 120.5° | 120.0° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C15 | C16 | F4 | 119.3° | 119.9° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| F4 | C16 | C17 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | H17 | 119.7° | 119.9° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C19 | F2 | 114.3° | 109.5° |
| C18 | C19 | F1 | 112.9° | 109.5° |
| C18 | C19 | F3 | 113.1° | 109.4° |
| F2 | C19 | F1 | 105.0° | 109.5° |
| F2 | C19 | F3 | 105.7° | 109.5° |
| F1 | C19 | F3 | 104.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.1° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | N2 | 125.5° | 119.7° |
| C1 | C2 | C3 | H2 | 115.7° | 120.4° |
| C1 | C2 | N2 | H2 | 115.7° | 120.4° |
| C1 | C2 | C3 | N1 | 81.4° | 65.9° |
| C1 | C2 | C3 | H3 | 38.6° | 54.1° |
| C1 | C2 | C3 | H3A | 160.0° | 174.2° |
| C1 | C2 | N2 | C5 | 70.6° | 68.5° |
| C1 | C2 | N2 | S1 | 94.1° | 111.5° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | C2 | C3 | 50.0° | 174.1° |
| H1 | C1 | C2 | N2 | 173.1° | 55.0° |
| H1 | C1 | C2 | H2 | 68.5° | 65.4° |
| H1A | C1 | C2 | C3 | 70.0° | 65.9° |
| H1A | C1 | C2 | N2 | 53.1° | 175.1° |
| H1A | C1 | C2 | H2 | 171.5° | 54.6° |
| H1B | C1 | C2 | C3 | 170.0° | 54.1° |
| H1B | C1 | C2 | N2 | 66.9° | 65.0° |
| H1B | C1 | C2 | H2 | 51.5° | 174.6° |
| C3 | C2 | N2 | H2 | 118.9° | 119.9° |
| C2 | C3 | N1 | H3 | 120.0° | 120.0° |
| C2 | C3 | N1 | H3A | 118.6° | 120.0° |
| C2 | C3 | H3 | H3A | 118.7° | 120.1° |
| C2 | C3 | N1 | C13 | 175.6° | 172.7° |
| C2 | C3 | N1 | C4 | 47.9° | 63.1° |
| C3 | C2 | N2 | C5 | 54.8° | 51.2° |
| C3 | C2 | N2 | S1 | 140.5° | 128.8° |
| N2 | C2 | C3 | N1 | 44.1° | 53.8° |
| N2 | C2 | C3 | H3 | 164.1° | 173.8° |
| N2 | C2 | C3 | H3A | 74.5° | 66.1° |
| C2 | N2 | C5 | C4 | 61.6° | 51.2° |
| C2 | N2 | C5 | S1 | 164.7° | 180.0° |
| C2 | N2 | C5 | H5 | 58.4° | 68.5° |
| C2 | N2 | C5 | H5A | 177.1° | 171.0° |
| C2 | N2 | S1 | O2 | 60.3° | 163.9° |
| C2 | N2 | S1 | O1 | 166.7° | 31.0° |
| C2 | N2 | S1 | C6 | 53.7° | 82.5° |
| H2 | C2 | C3 | N1 | 162.8° | 173.6° |
| H2 | C2 | C3 | H3 | 77.2° | 66.4° |
| H2 | C2 | C3 | H3A | 44.3° | 53.7° |
| H2 | C2 | N2 | C5 | 173.7° | 171.1° |
| H2 | C2 | N2 | S1 | 21.6° | 8.9° |
| N1 | C3 | H3 | H3A | 118.6° | 120.0° |
| C3 | N1 | C13 | C4 | 138.5° | 124.4° |
| C3 | N1 | C4 | C5 | 54.7° | 63.1° |
| C3 | N1 | C4 | H4 | 174.7° | 177.0° |
| C3 | N1 | C4 | H4A | 65.1° | 56.9° |
| C3 | N1 | C13 | C14 | 69.9° | 60.3° |
| C3 | N1 | C13 | C18 | 110.2° | 119.9° |
| H3 | C3 | N1 | C13 | 55.6° | 52.7° |
| H3 | C3 | N1 | C4 | 167.9° | 176.9° |
| H3A | C3 | N1 | C13 | 65.8° | 67.3° |
| H3A | C3 | N1 | C4 | 70.7° | 56.9° |
| C13 | N1 | C4 | C5 | 167.1° | 172.7° |
| C13 | N1 | C4 | H4 | 47.1° | 52.8° |
| C13 | N1 | C4 | H4A | 73.1° | 67.4° |
| N1 | C13 | C14 | C18 | 180.0° | 179.7° |
| N1 | C13 | C14 | C15 | 179.8° | 180.0° |
| N1 | C13 | C14 | H14 | 0.2° | 0.1° |
| N1 | C13 | C18 | C17 | 179.8° | 179.8° |
| N1 | C13 | C18 | C19 | 0.1° | 0.0° |
| N1 | C4 | C5 | H4 | 120.0° | 120.0° |
| N1 | C4 | C5 | H4A | 119.8° | 120.0° |
| N1 | C4 | H4 | H4A | 119.7° | 120.1° |
| N1 | C4 | C5 | N2 | 57.3° | 53.8° |
| N1 | C4 | C5 | H5 | 62.7° | 65.9° |
| N1 | C4 | C5 | H5A | 178.6° | 173.7° |
| C4 | N1 | C13 | C14 | 68.7° | 64.0° |
| C4 | N1 | C13 | C18 | 111.3° | 115.7° |
| C5 | C4 | H4 | H4A | 119.7° | 120.0° |
| C4 | C5 | N2 | H5 | 120.0° | 119.7° |
| C4 | C5 | N2 | H5A | 121.3° | 119.8° |
| C4 | C5 | H5 | H5A | 121.3° | 120.4° |
| C4 | C5 | N2 | S1 | 133.6° | 128.8° |
| H4 | C4 | C5 | N2 | 177.4° | 173.8° |
| H4 | C4 | C5 | H5 | 57.3° | 54.1° |
| H4 | C4 | C5 | H5A | 61.4° | 66.3° |
| H4A | C4 | C5 | N2 | 62.4° | 66.1° |
| H4A | C4 | C5 | H5 | 177.6° | 174.1° |
| H4A | C4 | C5 | H5A | 58.9° | 53.8° |
| N2 | C5 | H5 | H5A | 121.4° | 120.6° |
| C5 | N2 | S1 | O2 | 135.7° | 16.1° |
| C5 | N2 | S1 | O1 | 2.8° | 149.0° |
| C5 | N2 | S1 | C6 | 110.3° | 97.5° |
| H5 | C5 | N2 | S1 | 106.4° | 111.5° |
| H5A | C5 | N2 | S1 | 12.4° | 9.0° |
| N2 | S1 | O2 | O1 | 126.5° | 122.9° |
| N2 | S1 | O2 | C6 | 107.8° | 114.1° |
| N2 | S1 | O1 | C6 | 108.7° | 114.1° |
| N2 | S1 | C6 | C7 | 109.1° | 112.7° |
| N2 | S1 | C6 | C11 | 70.6° | 67.6° |
| O2 | S1 | O1 | C6 | 126.8° | 122.9° |
| O2 | S1 | C6 | C7 | 2.2° | 133.8° |
| O2 | S1 | C6 | C11 | 178.2° | 46.0° |
| O1 | S1 | C6 | C7 | 135.7° | 0.9° |
| O1 | S1 | C6 | C11 | 44.7° | 178.9° |
| S1 | C6 | C7 | C11 | 179.7° | 179.7° |
| S1 | C6 | C7 | C8 | 179.9° | 180.0° |
| S1 | C6 | C7 | H7 | 0.0° | 0.0° |
| S1 | C6 | C11 | C10 | 179.9° | 179.7° |
| S1 | C6 | C11 | CL1 | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.5° |
| C7 | C6 | C11 | CL1 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | CL1 | 179.8° | 179.8° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | C12 | 179.7° | 180.0° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| C8 | C9 | C10 | C12 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C8 | C9 | C12 | O3 | 43.6° | 0.1° |
| C8 | C9 | C12 | N3 | 137.2° | 180.0° |
| H8 | C8 | C9 | C10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | CL1 | 180.0° | 179.7° |
| C10 | C9 | C12 | O3 | 136.3° | 180.0° |
| C10 | C9 | C12 | N3 | 43.0° | 0.0° |
| C12 | C9 | C10 | C11 | 179.7° | 179.8° |
| C12 | C9 | C10 | H10 | 0.3° | 0.0° |
| C9 | C12 | O3 | N3 | 179.2° | 180.0° |
| C9 | C12 | N3 | HN3 | 0.3° | 0.0° |
| C9 | C12 | N3 | HN3A | 179.7° | 180.0° |
| H10 | C10 | C11 | CL1 | 0.0° | 0.0° |
| O3 | C12 | N3 | HN3 | 179.5° | 180.0° |
| O3 | C12 | N3 | HN3A | 0.4° | 0.0° |
| C12 | N3 | HN3 | HN3A | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.5° |
| C14 | C13 | C18 | C19 | 179.9° | 179.7° |
| C18 | C13 | C14 | C15 | 0.2° | 0.3° |
| C18 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | C18 | C17 | C16 | 0.3° | 0.5° |
| C13 | C18 | C17 | C19 | 179.7° | 179.8° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C13 | C18 | C19 | F2 | 175.0° | 180.0° |
| C13 | C18 | C19 | F1 | 55.0° | 60.0° |
| C13 | C18 | C19 | F3 | 64.0° | 60.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | F4 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| H14 | C14 | C15 | C16 | 179.6° | 180.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| C15 | C16 | F4 | C17 | 179.6° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| H15 | C15 | C16 | F4 | 0.0° | 0.1° |
| H15 | C15 | C16 | C17 | 179.5° | 180.0° |
| F4 | C16 | C17 | C18 | 180.0° | 179.8° |
| F4 | C16 | C17 | H17 | 0.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 180.0° | 179.7° |
| C17 | C18 | C19 | F2 | 5.3° | 0.3° |
| C17 | C18 | C19 | F1 | 125.3° | 119.8° |
| C17 | C18 | C19 | F3 | 115.7° | 120.3° |
| H17 | C17 | C18 | C19 | 0.0° | 0.0° |
| C18 | C19 | F2 | F1 | 124.3° | 120.0° |
| C18 | C19 | F2 | F3 | 125.1° | 120.0° |
| C18 | C19 | F1 | F3 | 123.7° | 119.9° |
| F2 | C19 | F1 | F3 | 111.2° | 120.0° |
