2TG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | N4 | sing | 1.39Å | 1.33Å | |
| C17 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C16 | sing | 1.32Å | 1.31Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | S2 | sing | 1.76Å | 1.73Å | |
| S2 | O2 | doub | 1.42Å | 1.48Å | |
| S2 | O3 | doub | 1.42Å | 1.49Å | |
| S2 | N2 | sing | 1.66Å | 1.59Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.47Å | 1.49Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | trip | 1.17Å | 1.22Å | |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.40Å | 1.37Å | |
| C8 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.72Å | |
| S1 | C14 | sing | 1.81Å | 1.82Å | |
| S1 | O1 | doub | 1.42Å | 1.49Å | |
| S1 | N5 | doub | 1.49Å | 1.61Å | |
| C14 | F2 | sing | 1.40Å | 1.40Å | |
| C14 | F3 | sing | 1.40Å | 1.36Å | |
| C14 | F1 | sing | 1.40Å | 1.35Å | |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C15 | 119.4° | 118.5° |
| C19 | C18 | C17 | 118.2° | 119.1° |
| C18 | C19 | H1 | 120.3° | 120.7° |
| C19 | C18 | H2 | 120.9° | 120.5° |
| C19 | C15 | C16 | 120.2° | 119.3° |
| C19 | C15 | S2 | 120.9° | 120.3° |
| C15 | C19 | H1 | 120.3° | 120.8° |
| C18 | C17 | N4 | 119.9° | 119.7° |
| C18 | C17 | N3 | 120.5° | 120.6° |
| C17 | C18 | H2 | 120.9° | 120.4° |
| N4 | C17 | N3 | 119.6° | 119.7° |
| C17 | N4 | H3 | 109.5° | 120.0° |
| C17 | N4 | H4 | 109.4° | 120.0° |
| C17 | N3 | C16 | 122.9° | 121.6° |
| N3 | C16 | C15 | 118.8° | 120.9° |
| N3 | C16 | H5 | 120.6° | 119.5° |
| C16 | C15 | S2 | 118.9° | 120.4° |
| C15 | C16 | H5 | 120.6° | 119.6° |
| C15 | S2 | O2 | 109.2° | 106.4° |
| C15 | S2 | O3 | 107.7° | 106.4° |
| C15 | S2 | N2 | 109.7° | 107.2° |
| O2 | S2 | O3 | 111.2° | 123.2° |
| O2 | S2 | N2 | 106.1° | 106.4° |
| O3 | S2 | N2 | 112.9° | 106.4° |
| S2 | N2 | C3 | 108.1° | 120.9° |
| S2 | N2 | C4 | 108.2° | 120.9° |
| C3 | N2 | C4 | 110.8° | 118.2° |
| N2 | C3 | C2 | 109.9° | 108.6° |
| N2 | C3 | H6 | 109.3° | 109.6° |
| N2 | C3 | H7 | 109.4° | 109.6° |
| N2 | C4 | C1 | 108.6° | 108.5° |
| N2 | C4 | H12 | 109.7° | 109.6° |
| N2 | C4 | H13 | 109.7° | 109.7° |
| C3 | C2 | C5 | 107.8° | 109.5° |
| C3 | C2 | N1 | 111.4° | 109.3° |
| C2 | C3 | H6 | 109.4° | 109.6° |
| C2 | C3 | H7 | 109.4° | 109.6° |
| C3 | C2 | H8 | 110.2° | 109.6° |
| C5 | C2 | N1 | 104.9° | 109.5° |
| C2 | C5 | C6 | 173.3° | 179.9° |
| C5 | C2 | H8 | 110.9° | 109.4° |
| C2 | N1 | C1 | 120.0° | 111.4° |
| C2 | N1 | C8 | 118.0° | 111.0° |
| N1 | C2 | H8 | 111.4° | 109.5° |
| C5 | C6 | C7 | 174.9° | 180.0° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.4° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.4° |
| C4 | C1 | N1 | 111.5° | 109.3° |
| C1 | C4 | H12 | 109.7° | 109.6° |
| C1 | C4 | H13 | 109.7° | 109.6° |
| C4 | C1 | H14 | 109.0° | 109.5° |
| C4 | C1 | H15 | 109.0° | 109.5° |
| C1 | N1 | C8 | 120.0° | 111.1° |
| N1 | C1 | H14 | 109.0° | 109.6° |
| N1 | C1 | H15 | 109.0° | 109.5° |
| N1 | C8 | C13 | 122.8° | 120.1° |
| N1 | C8 | C9 | 118.8° | 120.1° |
| C13 | C8 | C9 | 118.4° | 119.9° |
| C8 | C13 | C12 | 121.1° | 119.9° |
| C8 | C13 | H16 | 119.5° | 120.0° |
| C8 | C9 | C10 | 120.2° | 119.9° |
| C8 | C9 | H18 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C12 | C13 | H16 | 119.5° | 120.0° |
| C13 | C12 | H17 | 120.0° | 120.0° |
| C12 | C11 | C10 | 118.8° | 120.1° |
| C12 | C11 | S1 | 122.5° | 119.9° |
| C11 | C12 | H17 | 120.1° | 119.9° |
| C9 | C10 | C11 | 121.5° | 120.1° |
| C10 | C9 | H18 | 119.9° | 120.0° |
| C9 | C10 | H19 | 119.3° | 119.9° |
| C10 | C11 | S1 | 118.7° | 119.9° |
| C11 | C10 | H19 | 119.2° | 119.9° |
| C11 | S1 | C14 | 110.3° | 108.3° |
| C11 | S1 | O1 | 107.5° | 108.3° |
| C11 | S1 | N5 | 113.2° | 108.7° |
| C14 | S1 | O1 | 105.9° | 114.7° |
| C14 | S1 | N5 | 111.5° | 108.4° |
| S1 | C14 | F2 | 117.0° | 109.5° |
| S1 | C14 | F3 | 111.4° | 109.5° |
| S1 | C14 | F1 | 95.2° | 109.5° |
| O1 | S1 | N5 | 108.1° | 108.3° |
| S1 | N5 | H21 | 112.0° | 120.0° |
| F2 | C14 | F3 | 105.5° | 109.5° |
| F2 | C14 | F1 | 115.5° | 109.4° |
| F3 | C14 | F1 | 112.3° | 109.5° |
| H3 | N4 | H4 | 109.5° | 120.0° |
| H6 | C3 | H7 | 109.4° | 109.7° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H11 | 109.4° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.4° | 109.8° |
| H14 | C1 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C15 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | H2 | 180.0° | 179.9° |
| C19 | C18 | C17 | N4 | 179.3° | 180.0° |
| C19 | C18 | C17 | N3 | 0.9° | 0.1° |
| C18 | C19 | C15 | C16 | 1.1° | 0.0° |
| C18 | C19 | C15 | S2 | 178.2° | 179.9° |
| C15 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C15 | C16 | N3 | 1.1° | 0.0° |
| C19 | C15 | C16 | S2 | 179.3° | 179.9° |
| C19 | C15 | S2 | O2 | 155.2° | 156.5° |
| C19 | C15 | S2 | O3 | 34.3° | 23.5° |
| C19 | C15 | S2 | N2 | 88.9° | 90.1° |
| C15 | C19 | C18 | H2 | 179.9° | 180.0° |
| C19 | C15 | C16 | H5 | 178.9° | 180.0° |
| C18 | C17 | N4 | N3 | 178.4° | 179.9° |
| C18 | C17 | N3 | C16 | 1.0° | 0.0° |
| C17 | C18 | C19 | H1 | 179.9° | 179.7° |
| C18 | C17 | N4 | H3 | 178.3° | 0.1° |
| C18 | C17 | N4 | H4 | 58.3° | 180.0° |
| N4 | C17 | N3 | C16 | 179.3° | 179.9° |
| N4 | C17 | C18 | H2 | 0.7° | 0.1° |
| C17 | N4 | H3 | H4 | 120.0° | 180.0° |
| C17 | N3 | C16 | C15 | 0.1° | 0.0° |
| N3 | C17 | C18 | H2 | 179.1° | 180.0° |
| N3 | C17 | N4 | H3 | 0.0° | 180.0° |
| N3 | C17 | N4 | H4 | 120.0° | 0.1° |
| C17 | N3 | C16 | H5 | 179.9° | 179.9° |
| N3 | C16 | C15 | H5 | 180.0° | 179.9° |
| N3 | C16 | C15 | S2 | 178.2° | 180.0° |
| C16 | C15 | S2 | O2 | 25.5° | 23.5° |
| C16 | C15 | S2 | O3 | 146.4° | 156.4° |
| C16 | C15 | S2 | N2 | 90.4° | 90.0° |
| C16 | C15 | C19 | H1 | 178.9° | 179.7° |
| C15 | S2 | O2 | O3 | 118.7° | 122.9° |
| C15 | S2 | O2 | N2 | 118.2° | 114.0° |
| C15 | S2 | O3 | N2 | 121.3° | 114.1° |
| C15 | S2 | N2 | C3 | 45.3° | 89.9° |
| C15 | S2 | N2 | C4 | 74.7° | 90.3° |
| S2 | C15 | C19 | H1 | 1.8° | 0.2° |
| S2 | C15 | C16 | H5 | 1.8° | 0.1° |
| O2 | S2 | O3 | N2 | 119.2° | 123.0° |
| O2 | S2 | N2 | C3 | 72.5° | 23.5° |
| O2 | S2 | N2 | C4 | 167.4° | 156.2° |
| O3 | S2 | N2 | C3 | 165.4° | 156.5° |
| O3 | S2 | N2 | C4 | 45.4° | 23.3° |
| S2 | N2 | C3 | C4 | 118.4° | 179.8° |
| S2 | N2 | C3 | C2 | 177.9° | 128.8° |
| S2 | N2 | C4 | C1 | 175.2° | 128.8° |
| S2 | N2 | C3 | H6 | 57.8° | 9.0° |
| S2 | N2 | C3 | H7 | 62.0° | 111.5° |
| S2 | N2 | C4 | H12 | 64.9° | 111.5° |
| S2 | N2 | C4 | H13 | 55.4° | 9.1° |
| N2 | C3 | C2 | H6 | 120.1° | 119.7° |
| N2 | C3 | C2 | H7 | 120.1° | 119.7° |
| N2 | C3 | C2 | C5 | 68.2° | 66.1° |
| N2 | C3 | C2 | N1 | 46.3° | 53.8° |
| C3 | N2 | C4 | C1 | 66.4° | 51.4° |
| N2 | C3 | H6 | H7 | 119.8° | 120.5° |
| N2 | C3 | C2 | H8 | 170.6° | 173.8° |
| C3 | N2 | C4 | H12 | 53.4° | 68.3° |
| C3 | N2 | C4 | H13 | 173.7° | 171.1° |
| C4 | N2 | C3 | C2 | 63.7° | 51.4° |
| N2 | C4 | C1 | H12 | 119.9° | 119.7° |
| N2 | C4 | C1 | H13 | 119.9° | 119.8° |
| N2 | C4 | C1 | N1 | 52.1° | 53.7° |
| C4 | N2 | C3 | H6 | 176.2° | 171.2° |
| C4 | N2 | C3 | H7 | 56.3° | 68.3° |
| N2 | C4 | H12 | H13 | 120.4° | 120.5° |
| N2 | C4 | C1 | H14 | 172.4° | 173.8° |
| N2 | C4 | C1 | H15 | 68.2° | 66.2° |
| C3 | C2 | C5 | N1 | 118.8° | 119.9° |
| C3 | C2 | C5 | H8 | 120.8° | 120.1° |
| C3 | C2 | N1 | H8 | 123.6° | 120.0° |
| C3 | C2 | C5 | C6 | 126.0° | 16.7° |
| C3 | C2 | N1 | C1 | 37.1° | 62.9° |
| C3 | C2 | N1 | C8 | 159.0° | 172.8° |
| C2 | C3 | H6 | H7 | 119.8° | 120.5° |
| C5 | C2 | N1 | H8 | 120.1° | 120.0° |
| C2 | C5 | C6 | C7 | 106.8° | 151.7° |
| C5 | C2 | N1 | C1 | 79.3° | 57.2° |
| C5 | C2 | N1 | C8 | 84.6° | 67.2° |
| C5 | C2 | C3 | H6 | 51.8° | 53.6° |
| C5 | C2 | C3 | H7 | 171.7° | 174.1° |
| N1 | C2 | C5 | C6 | 7.2° | 103.2° |
| C2 | N1 | C1 | C4 | 40.1° | 62.8° |
| C2 | N1 | C1 | C8 | 163.6° | 124.3° |
| C2 | N1 | C8 | C13 | 178.1° | 180.0° |
| C2 | N1 | C8 | C9 | 4.7° | 0.3° |
| N1 | C2 | C3 | H6 | 166.4° | 173.6° |
| N1 | C2 | C3 | H7 | 73.8° | 65.9° |
| C2 | N1 | C1 | H14 | 160.5° | 177.2° |
| C2 | N1 | C1 | H15 | 80.2° | 57.1° |
| C6 | C5 | C2 | H8 | 113.3° | 136.8° |
| C5 | C6 | C7 | H9 | 180.0° | 45.0° |
| C5 | C6 | C7 | H10 | 60.0° | 164.9° |
| C5 | C6 | C7 | H11 | 60.0° | 75.1° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 120.0° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C4 | C1 | N1 | H14 | 120.3° | 120.0° |
| C4 | C1 | N1 | H15 | 120.3° | 119.9° |
| C4 | C1 | N1 | C8 | 156.2° | 172.9° |
| C1 | C4 | H12 | H13 | 120.4° | 120.4° |
| C4 | C1 | H14 | H15 | 119.0° | 120.1° |
| C1 | N1 | C8 | C13 | 17.9° | 55.5° |
| C1 | N1 | C8 | C9 | 159.3° | 124.3° |
| C1 | N1 | C2 | H8 | 160.6° | 177.1° |
| N1 | C1 | C4 | H12 | 67.7° | 66.0° |
| N1 | C1 | C4 | H13 | 172.0° | 173.5° |
| N1 | C1 | H14 | H15 | 119.1° | 120.0° |
| N1 | C8 | C13 | C9 | 177.2° | 179.7° |
| N1 | C8 | C13 | C12 | 179.7° | 180.0° |
| N1 | C8 | C9 | C10 | 179.6° | 179.9° |
| C8 | N1 | C2 | H8 | 35.5° | 52.8° |
| C8 | N1 | C1 | H14 | 35.9° | 52.9° |
| C8 | N1 | C1 | H15 | 83.4° | 67.2° |
| N1 | C8 | C13 | H16 | 0.3° | 0.0° |
| N1 | C8 | C9 | H18 | 0.4° | 0.0° |
| C8 | C13 | C12 | H16 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 2.1° | 0.0° |
| C13 | C8 | C9 | C10 | 2.3° | 0.3° |
| C8 | C13 | C12 | H17 | 177.9° | 180.0° |
| C13 | C8 | C9 | H18 | 177.7° | 179.7° |
| C9 | C8 | C13 | C12 | 3.1° | 0.3° |
| C8 | C9 | C10 | H18 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C8 | C13 | H16 | 176.9° | 179.7° |
| C8 | C9 | C10 | H19 | 179.5° | 180.0° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.3° |
| C13 | C12 | C11 | S1 | 179.1° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.3° |
| C12 | C11 | C10 | S1 | 179.4° | 179.7° |
| C12 | C11 | S1 | C14 | 14.3° | 90.0° |
| C12 | C11 | S1 | O1 | 129.3° | 145.1° |
| C12 | C11 | S1 | N5 | 111.4° | 27.6° |
| C11 | C12 | C13 | H16 | 177.9° | 180.0° |
| C12 | C11 | C10 | H19 | 179.4° | 179.6° |
| C9 | C10 | C11 | H19 | 180.0° | 179.9° |
| C9 | C10 | C11 | S1 | 179.9° | 180.0° |
| C10 | C11 | S1 | C14 | 165.0° | 89.7° |
| C10 | C11 | S1 | O1 | 50.0° | 35.3° |
| C10 | C11 | S1 | N5 | 69.3° | 152.8° |
| C10 | C11 | C12 | H17 | 179.8° | 179.7° |
| C11 | C10 | C9 | H18 | 179.5° | 180.0° |
| C11 | S1 | C14 | O1 | 116.0° | 121.1° |
| C11 | S1 | C14 | N5 | 126.7° | 117.8° |
| C11 | S1 | O1 | N5 | 122.6° | 117.7° |
| C11 | S1 | C14 | F2 | 158.5° | 60.0° |
| C11 | S1 | C14 | F3 | 37.1° | 180.0° |
| C11 | S1 | C14 | F1 | 79.4° | 60.0° |
| S1 | C11 | C12 | H17 | 0.9° | 0.0° |
| S1 | C11 | C10 | H19 | 0.1° | 0.0° |
| C11 | S1 | N5 | H21 | 119.0° | 177.5° |
| C14 | S1 | O1 | N5 | 119.6° | 121.2° |
| S1 | C14 | F2 | F3 | 124.5° | 120.0° |
| S1 | C14 | F2 | F1 | 110.9° | 120.0° |
| S1 | C14 | F3 | F1 | 105.5° | 120.0° |
| C14 | S1 | N5 | H21 | 116.0° | 64.9° |
| O1 | S1 | C14 | F2 | 42.5° | 61.1° |
| O1 | S1 | C14 | F3 | 78.9° | 58.9° |
| O1 | S1 | C14 | F1 | 164.6° | 178.9° |
| O1 | S1 | N5 | H21 | 0.0° | 60.1° |
| N5 | S1 | C14 | F2 | 74.8° | 177.8° |
| N5 | S1 | C14 | F3 | 163.8° | 62.2° |
| N5 | S1 | C14 | F1 | 47.3° | 57.8° |
| F2 | C14 | F3 | F1 | 126.6° | 119.9° |
| H1 | C19 | C18 | H2 | 0.1° | 0.3° |
| H6 | C3 | C2 | H8 | 69.4° | 66.5° |
| H7 | C3 | C2 | H8 | 50.5° | 54.1° |
| H9 | C7 | H10 | H11 | 120.0° | 120.1° |
| H12 | C4 | C1 | H14 | 52.6° | 54.1° |
| H12 | C4 | C1 | H15 | 171.9° | 174.1° |
| H13 | C4 | C1 | H14 | 67.7° | 66.4° |
| H13 | C4 | C1 | H15 | 51.7° | 53.6° |
| H16 | C13 | C12 | H17 | 2.1° | 0.0° |
| H18 | C9 | C10 | H19 | 0.5° | 0.1° |
