TPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | S1 | sing | 1.76Å | 1.72Å | |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | S2 | sing | 1.78Å | 1.72Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.45Å | |
| C9 | N8 | sing | 1.46Å | 1.46Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | S14 | sing | 1.79Å | 1.74Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | S14 | sing | 1.78Å | 1.74Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O1A | S1 | doub | 1.42Å | 1.43Å | |
| O2A | S1 | doub | 1.42Å | 1.43Å | |
| N21 | S1 | sing | 1.66Å | 1.49Å | |
| N21 | HNL1 | sing | 0.97Å | 1.00Å | |
| N21 | HNL2 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | S2 | sing | 1.78Å | 1.70Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.74Å | |
| S7 | O3B | doub | 1.42Å | 1.43Å | |
| S7 | O4B | doub | 1.42Å | 1.44Å | |
| S7 | N8 | sing | 1.66Å | 1.49Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C3 | C4 | 125.4° | 129.0° |
| S1 | C3 | S2 | 121.5° | 129.0° |
| C3 | S1 | O1A | 107.6° | 105.7° |
| C3 | S1 | O2A | 104.9° | 105.7° |
| C3 | S1 | N21 | 108.5° | 107.4° |
| C4 | C3 | S2 | 113.2° | 102.0° |
| C3 | C4 | C5 | 111.5° | 119.0° |
| C3 | C4 | H4 | 124.3° | 120.5° |
| C3 | S2 | C6 | 90.0° | 98.1° |
| C10 | C9 | N8 | 101.2° | 109.5° |
| C10 | C9 | H91 | 114.0° | 109.5° |
| C10 | C9 | H92 | 112.3° | 109.5° |
| C9 | C10 | C11 | 123.5° | 129.0° |
| C9 | C10 | S14 | 123.3° | 129.0° |
| N8 | C9 | H91 | 114.0° | 109.5° |
| N8 | C9 | H92 | 112.3° | 109.5° |
| C9 | N8 | S7 | 117.2° | 120.0° |
| C9 | N8 | HN8 | 107.0° | 119.9° |
| H91 | C9 | H92 | 103.3° | 109.4° |
| C11 | C10 | S14 | 113.2° | 101.9° |
| C10 | C11 | C12 | 111.4° | 119.0° |
| C10 | C11 | H11 | 124.3° | 120.5° |
| C10 | S14 | C13 | 89.7° | 98.1° |
| C12 | C11 | H11 | 124.3° | 120.5° |
| C11 | C12 | C13 | 114.2° | 119.0° |
| C11 | C12 | H12 | 122.8° | 120.6° |
| C13 | C12 | H12 | 122.9° | 120.5° |
| C12 | C13 | S14 | 111.4° | 102.0° |
| C12 | C13 | H13 | 124.3° | 129.0° |
| S14 | C13 | H13 | 124.3° | 129.0° |
| O1A | S1 | O2A | 108.9° | 125.4° |
| O1A | S1 | N21 | 112.5° | 105.8° |
| O2A | S1 | N21 | 114.0° | 105.8° |
| S1 | N21 | HNL1 | 109.5° | 120.0° |
| S1 | N21 | HNL2 | 109.5° | 120.0° |
| HNL1 | N21 | HNL2 | 109.5° | 120.0° |
| C5 | C4 | H4 | 124.3° | 120.5° |
| C4 | C5 | C6 | 113.3° | 119.0° |
| C4 | C5 | H5 | 123.3° | 120.5° |
| C6 | C5 | H5 | 123.3° | 120.5° |
| C5 | C6 | S2 | 112.1° | 102.0° |
| C5 | C6 | S7 | 128.0° | 129.0° |
| S2 | C6 | S7 | 119.9° | 129.0° |
| C6 | S7 | O3B | 107.1° | 105.7° |
| C6 | S7 | O4B | 108.2° | 105.8° |
| C6 | S7 | N8 | 109.0° | 107.4° |
| O3B | S7 | O4B | 110.0° | 125.3° |
| O3B | S7 | N8 | 113.7° | 105.8° |
| O4B | S7 | N8 | 108.7° | 105.8° |
| S7 | N8 | HN8 | 107.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C3 | C4 | S2 | 178.6° | 179.8° |
| C3 | S1 | O1A | O2A | 113.2° | 123.1° |
| C3 | S1 | O1A | N21 | 119.5° | 113.7° |
| C3 | S1 | O2A | N21 | 118.5° | 113.7° |
| C3 | S1 | N21 | HNL1 | 88.2° | 180.0° |
| C3 | S1 | N21 | HNL2 | 31.8° | 0.2° |
| S1 | C3 | C4 | C5 | 178.4° | 179.8° |
| S1 | C3 | C4 | H4 | 1.6° | 0.3° |
| S1 | C3 | S2 | C6 | 178.5° | 180.0° |
| C4 | C3 | S1 | O1A | 86.6° | 22.9° |
| C4 | C3 | S1 | O2A | 157.5° | 157.7° |
| C4 | C3 | S1 | N21 | 35.4° | 89.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | S2 | C6 | 0.2° | 0.2° |
| S2 | C3 | S1 | O1A | 91.9° | 157.4° |
| S2 | C3 | S1 | O2A | 23.9° | 22.6° |
| S2 | C3 | S1 | N21 | 146.1° | 90.0° |
| S2 | C3 | C4 | C5 | 0.2° | 0.4° |
| S2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | S2 | C6 | C5 | 0.1° | 0.0° |
| C3 | S2 | C6 | S7 | 179.8° | 180.0° |
| C10 | C9 | N8 | H91 | 122.9° | 120.0° |
| C10 | C9 | N8 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 122.2° | 120.0° |
| C9 | C10 | C11 | S14 | 177.4° | 179.7° |
| C9 | C10 | C11 | C12 | 176.9° | 179.8° |
| C9 | C10 | C11 | H11 | 3.1° | 0.3° |
| C9 | C10 | S14 | C13 | 177.0° | 180.0° |
| C10 | C9 | N8 | S7 | 143.2° | 180.0° |
| C10 | C9 | N8 | HN8 | 96.8° | 0.0° |
| N8 | C9 | H91 | H92 | 122.2° | 120.0° |
| N8 | C9 | C10 | C11 | 91.4° | 89.7° |
| N8 | C9 | C10 | S14 | 85.8° | 89.9° |
| C9 | N8 | S7 | C6 | 72.5° | 60.0° |
| C9 | N8 | S7 | O3B | 46.9° | 52.6° |
| C9 | N8 | S7 | O4B | 169.8° | 172.6° |
| C9 | N8 | S7 | HN8 | 120.0° | 180.0° |
| H91 | C9 | C10 | C11 | 145.8° | 30.3° |
| H91 | C9 | C10 | S14 | 37.1° | 150.0° |
| H91 | C9 | N8 | S7 | 93.9° | 60.0° |
| H91 | C9 | N8 | HN8 | 26.1° | 120.0° |
| H92 | C9 | C10 | C11 | 28.7° | 150.3° |
| H92 | C9 | C10 | S14 | 154.2° | 30.1° |
| H92 | C9 | N8 | S7 | 23.2° | 60.0° |
| H92 | C9 | N8 | HN8 | 143.2° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.4° | 0.5° |
| C10 | C11 | C12 | H12 | 179.6° | 179.7° |
| C11 | C10 | S14 | C13 | 0.5° | 0.2° |
| S14 | C10 | C11 | C12 | 0.6° | 0.4° |
| S14 | C10 | C11 | H11 | 179.4° | 179.9° |
| C10 | S14 | C13 | C12 | 0.3° | 0.0° |
| C10 | S14 | C13 | H13 | 179.8° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | S14 | 0.0° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.2° |
| C12 | C13 | S14 | H13 | 180.0° | 179.9° |
| H12 | C12 | C13 | S14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| O1A | S1 | O2A | N21 | 126.5° | 123.2° |
| O1A | S1 | N21 | HNL1 | 30.8° | 67.4° |
| O1A | S1 | N21 | HNL2 | 150.8° | 112.3° |
| O2A | S1 | N21 | HNL1 | 155.3° | 67.4° |
| O2A | S1 | N21 | HNL2 | 84.7° | 112.8° |
| S1 | N21 | HNL1 | HNL2 | 120.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | S2 | 0.0° | 0.3° |
| C4 | C5 | C6 | S7 | 179.7° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.2° |
| C5 | C6 | S2 | S7 | 179.7° | 180.0° |
| C5 | C6 | S7 | O3B | 62.0° | 157.4° |
| C5 | C6 | S7 | O4B | 179.5° | 22.6° |
| C5 | C6 | S7 | N8 | 61.5° | 90.0° |
| H5 | C5 | C6 | S2 | 180.0° | 180.0° |
| H5 | C5 | C6 | S7 | 0.3° | 0.0° |
| S2 | C6 | S7 | O3B | 117.6° | 22.6° |
| S2 | C6 | S7 | O4B | 0.9° | 157.4° |
| S2 | C6 | S7 | N8 | 118.9° | 90.0° |
| C6 | S7 | O3B | O4B | 117.4° | 123.1° |
| C6 | S7 | O3B | N8 | 120.5° | 113.7° |
| C6 | S7 | O4B | N8 | 118.3° | 113.7° |
| C6 | S7 | N8 | HN8 | 47.5° | 120.0° |
| O3B | S7 | O4B | N8 | 125.1° | 123.2° |
| O3B | S7 | N8 | HN8 | 166.9° | 127.4° |
| O4B | S7 | N8 | HN8 | 70.3° | 7.4° |
