ETS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.69Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.69Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.40Å | Aromatic |
| C2 | S10 | sing | 1.76Å | 1.73Å | |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.52Å | 1.49Å | |
| C4 | C9 | doub | 1.35Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.52Å | 1.54Å | |
| C5 | N14 | sing | 1.47Å | 1.47Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | S8 | sing | 1.82Å | 1.78Å | |
| C7 | C15 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| S8 | C9 | sing | 1.77Å | 1.72Å | |
| S8 | O16 | doub | 1.42Å | 1.44Å | |
| S8 | O17 | doub | 1.42Å | 1.44Å | |
| S10 | O11 | doub | 1.42Å | 1.43Å | |
| S10 | O12 | doub | 1.42Å | 1.44Å | |
| S10 | N13 | sing | 1.66Å | 1.71Å | |
| N13 | HN31 | sing | 0.97Å | 1.00Å | |
| N13 | HN32 | sing | 0.97Å | 1.00Å | |
| N14 | C18 | sing | 1.47Å | 1.47Å | |
| N14 | HN4 | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C9 | 92.2° | 91.0° |
| S1 | C2 | C3 | 113.8° | 109.5° |
| S1 | C2 | S10 | 120.3° | 125.2° |
| S1 | C9 | C4 | 112.1° | 110.4° |
| S1 | C9 | S8 | 122.2° | 125.4° |
| C3 | C2 | S10 | 125.9° | 125.3° |
| C2 | C3 | C4 | 110.1° | 116.0° |
| C2 | C3 | H3 | 124.9° | 122.0° |
| C2 | S10 | O11 | 105.9° | 106.4° |
| C2 | S10 | O12 | 108.4° | 106.4° |
| C2 | S10 | N13 | 107.8° | 107.2° |
| C4 | C3 | H3 | 125.0° | 122.0° |
| C3 | C4 | C5 | 124.1° | 122.4° |
| C3 | C4 | C9 | 111.8° | 113.0° |
| C5 | C4 | C9 | 124.1° | 124.5° |
| C4 | C5 | C6 | 110.5° | 112.1° |
| C4 | C5 | N14 | 107.8° | 109.0° |
| C4 | C5 | H5 | 109.5° | 109.0° |
| C4 | C9 | S8 | 125.0° | 124.2° |
| C6 | C5 | N14 | 110.7° | 108.9° |
| C6 | C5 | H5 | 108.7° | 108.9° |
| C5 | C6 | C7 | 115.3° | 110.3° |
| C5 | C6 | H61 | 108.0° | 109.4° |
| C5 | C6 | H62 | 108.0° | 109.3° |
| N14 | C5 | H5 | 109.6° | 108.8° |
| C5 | N14 | C18 | 114.2° | 111.0° |
| C5 | N14 | HN4 | 108.3° | 111.0° |
| C7 | C6 | H61 | 108.0° | 109.3° |
| C7 | C6 | H62 | 108.0° | 109.3° |
| C6 | C7 | S8 | 106.2° | 107.3° |
| C6 | C7 | C15 | 109.4° | 109.9° |
| C6 | C7 | H7 | 111.6° | 109.9° |
| H61 | C6 | H62 | 109.5° | 109.2° |
| S8 | C7 | C15 | 110.1° | 109.9° |
| S8 | C7 | H7 | 108.2° | 109.9° |
| C7 | S8 | C9 | 99.9° | 102.1° |
| C7 | S8 | O16 | 108.1° | 110.8° |
| C7 | S8 | O17 | 112.4° | 110.9° |
| C15 | C7 | H7 | 111.2° | 110.0° |
| C7 | C15 | H151 | 109.5° | 109.5° |
| C7 | C15 | H152 | 109.5° | 109.5° |
| C7 | C15 | H153 | 109.4° | 109.5° |
| C9 | S8 | O16 | 108.5° | 104.7° |
| C9 | S8 | O17 | 106.4° | 104.7° |
| O16 | S8 | O17 | 119.6° | 121.4° |
| O11 | S10 | O12 | 118.2° | 123.2° |
| O11 | S10 | N13 | 107.7° | 106.4° |
| O12 | S10 | N13 | 108.4° | 106.4° |
| S10 | N13 | HN31 | 109.5° | 120.0° |
| S10 | N13 | HN32 | 109.5° | 120.0° |
| HN31 | N13 | HN32 | 109.4° | 120.0° |
| C18 | N14 | HN4 | 108.3° | 111.0° |
| N14 | C18 | C19 | 107.0° | 109.5° |
| N14 | C18 | H181 | 110.1° | 109.5° |
| N14 | C18 | H182 | 110.1° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| C19 | C18 | H181 | 110.1° | 109.5° |
| C19 | C18 | H182 | 110.1° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.4° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | S10 | 178.4° | 179.9° |
| S1 | C2 | C3 | C4 | 0.6° | 0.1° |
| S1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | S1 | C9 | C4 | 1.0° | 0.4° |
| C2 | S1 | C9 | S8 | 171.9° | 179.3° |
| S1 | C2 | S10 | O11 | 29.1° | 23.5° |
| S1 | C2 | S10 | O12 | 98.7° | 156.5° |
| S1 | C2 | S10 | N13 | 144.2° | 90.0° |
| C9 | S1 | C2 | C3 | 0.9° | 0.2° |
| C9 | S1 | C2 | S10 | 179.4° | 179.8° |
| S1 | C9 | C4 | C3 | 0.8° | 0.5° |
| S1 | C9 | C4 | C5 | 178.9° | 178.9° |
| S1 | C9 | C4 | S8 | 170.6° | 179.7° |
| S1 | C9 | S8 | C7 | 164.2° | 169.1° |
| S1 | C9 | S8 | O16 | 51.2° | 75.3° |
| S1 | C9 | S8 | O17 | 78.8° | 53.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.3° | 179.0° |
| C2 | C3 | C4 | C9 | 0.1° | 0.4° |
| C3 | C2 | S10 | O11 | 152.6° | 156.4° |
| C3 | C2 | S10 | O12 | 79.6° | 23.5° |
| C3 | C2 | S10 | N13 | 37.5° | 90.1° |
| S10 | C2 | C3 | C4 | 178.9° | 180.0° |
| S10 | C2 | C3 | H3 | 1.1° | 0.0° |
| C2 | S10 | O11 | O12 | 121.7° | 123.0° |
| C2 | S10 | O11 | N13 | 115.1° | 114.0° |
| C2 | S10 | O12 | N13 | 116.7° | 114.1° |
| C2 | S10 | N13 | HN31 | 180.0° | 150.0° |
| C2 | S10 | N13 | HN32 | 60.0° | 30.0° |
| C3 | C4 | C5 | C9 | 177.9° | 179.4° |
| C3 | C4 | C5 | C6 | 163.7° | 156.7° |
| C3 | C4 | C5 | N14 | 75.2° | 36.0° |
| C3 | C4 | C5 | H5 | 44.0° | 82.7° |
| C3 | C4 | C9 | S8 | 171.4° | 179.2° |
| H3 | C3 | C4 | C5 | 1.7° | 0.9° |
| H3 | C3 | C4 | C9 | 179.8° | 179.6° |
| C4 | C5 | C6 | N14 | 119.4° | 120.7° |
| C4 | C5 | C6 | H5 | 120.2° | 120.7° |
| C4 | C5 | N14 | H5 | 119.1° | 118.8° |
| C4 | C5 | C6 | C7 | 52.9° | 61.6° |
| C4 | C5 | C6 | H61 | 68.0° | 178.2° |
| C4 | C5 | C6 | H62 | 173.8° | 58.7° |
| C5 | C4 | C9 | S8 | 10.5° | 1.3° |
| C4 | C5 | N14 | C18 | 168.1° | 154.2° |
| C4 | C5 | N14 | HN4 | 47.4° | 30.2° |
| C9 | C4 | C5 | C6 | 18.5° | 23.9° |
| C9 | C4 | C5 | N14 | 102.6° | 144.6° |
| C9 | C4 | C5 | H5 | 138.2° | 96.8° |
| C4 | C9 | S8 | C7 | 26.2° | 11.2° |
| C4 | C9 | S8 | O16 | 139.1° | 104.4° |
| C4 | C9 | S8 | O17 | 90.9° | 126.9° |
| C6 | C5 | N14 | H5 | 119.9° | 118.7° |
| C5 | C6 | C7 | H61 | 120.8° | 120.3° |
| C5 | C6 | C7 | H62 | 120.9° | 120.2° |
| C5 | C6 | H61 | H62 | 117.3° | 119.6° |
| C5 | C6 | C7 | S8 | 72.9° | 72.0° |
| C5 | C6 | C7 | C15 | 168.3° | 47.4° |
| C5 | C6 | C7 | H7 | 44.8° | 168.6° |
| C6 | C5 | N14 | C18 | 70.9° | 83.2° |
| C6 | C5 | N14 | HN4 | 168.4° | 152.8° |
| N14 | C5 | C6 | C7 | 66.5° | 177.7° |
| N14 | C5 | C6 | H61 | 172.7° | 57.5° |
| N14 | C5 | C6 | H62 | 54.4° | 62.0° |
| C5 | N14 | C18 | HN4 | 120.7° | 124.0° |
| C5 | N14 | C18 | C19 | 166.4° | 174.9° |
| C5 | N14 | C18 | H181 | 74.0° | 54.9° |
| C5 | N14 | C18 | H182 | 46.8° | 65.1° |
| H5 | C5 | C6 | C7 | 173.1° | 59.2° |
| H5 | C5 | C6 | H61 | 52.2° | 61.1° |
| H5 | C5 | C6 | H62 | 66.1° | 179.4° |
| H5 | C5 | N14 | C18 | 49.0° | 35.4° |
| H5 | C5 | N14 | HN4 | 71.7° | 88.6° |
| C7 | C6 | H61 | H62 | 117.4° | 119.6° |
| C6 | C7 | S8 | C15 | 118.4° | 119.5° |
| C6 | C7 | S8 | H7 | 120.0° | 119.4° |
| C6 | C7 | C15 | H7 | 123.7° | 121.1° |
| C6 | C7 | S8 | C9 | 52.1° | 43.6° |
| C6 | C7 | S8 | O16 | 165.4° | 67.5° |
| C6 | C7 | S8 | O17 | 60.4° | 154.7° |
| C6 | C7 | C15 | H151 | 180.0° | 60.0° |
| C6 | C7 | C15 | H152 | 60.0° | 180.0° |
| C6 | C7 | C15 | H153 | 60.0° | 60.1° |
| H61 | C6 | C7 | S8 | 48.0° | 167.7° |
| H61 | C6 | C7 | C15 | 70.9° | 72.8° |
| H61 | C6 | C7 | H7 | 165.7° | 48.3° |
| H62 | C6 | C7 | S8 | 166.3° | 48.2° |
| H62 | C6 | C7 | C15 | 47.4° | 167.6° |
| H62 | C6 | C7 | H7 | 76.0° | 71.2° |
| S8 | C7 | C15 | H7 | 119.9° | 121.1° |
| C7 | S8 | C9 | O16 | 113.0° | 115.6° |
| C7 | S8 | C9 | O17 | 117.1° | 115.7° |
| C7 | S8 | O16 | O17 | 130.3° | 132.8° |
| S8 | C7 | C15 | H151 | 63.6° | 177.8° |
| S8 | C7 | C15 | H152 | 56.4° | 62.2° |
| S8 | C7 | C15 | H153 | 176.4° | 57.8° |
| C15 | C7 | S8 | C9 | 170.5° | 75.9° |
| C15 | C7 | S8 | O16 | 76.2° | 173.1° |
| C15 | C7 | S8 | O17 | 58.0° | 35.2° |
| C7 | C15 | H151 | H152 | 120.0° | 120.1° |
| C7 | C15 | H151 | H153 | 120.0° | 120.0° |
| C7 | C15 | H152 | H153 | 120.0° | 120.0° |
| H7 | C7 | S8 | C9 | 67.9° | 163.0° |
| H7 | C7 | S8 | O16 | 45.5° | 51.9° |
| H7 | C7 | S8 | O17 | 179.7° | 85.9° |
| H7 | C7 | C15 | H151 | 56.3° | 61.1° |
| H7 | C7 | C15 | H152 | 176.3° | 58.9° |
| H7 | C7 | C15 | H153 | 63.7° | 178.9° |
| C9 | S8 | O16 | O17 | 122.2° | 117.9° |
| O11 | S10 | O12 | N13 | 122.9° | 122.9° |
| O11 | S10 | N13 | HN31 | 66.1° | 36.5° |
| O11 | S10 | N13 | HN32 | 53.8° | 143.5° |
| O12 | S10 | N13 | HN31 | 62.9° | 96.5° |
| O12 | S10 | N13 | HN32 | 177.2° | 83.5° |
| S10 | N13 | HN31 | HN32 | 120.0° | 180.0° |
| N14 | C18 | C19 | H181 | 119.6° | 120.0° |
| N14 | C18 | C19 | H182 | 119.6° | 120.0° |
| N14 | C18 | H181 | H182 | 121.1° | 120.0° |
| N14 | C18 | C19 | H191 | 180.0° | 60.0° |
| N14 | C18 | C19 | H192 | 60.0° | 60.0° |
| N14 | C18 | C19 | H193 | 60.0° | 179.9° |
| HN4 | N14 | C18 | C19 | 45.7° | 61.1° |
| HN4 | N14 | C18 | H181 | 165.3° | 178.9° |
| HN4 | N14 | C18 | H182 | 74.0° | 58.9° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
| C19 | C18 | H181 | H182 | 121.1° | 120.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 119.9° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 60.4° | 180.0° |
| H181 | C18 | C19 | H192 | 179.6° | 60.0° |
| H181 | C18 | C19 | H193 | 59.6° | 60.1° |
| H182 | C18 | C19 | H191 | 60.4° | 60.0° |
| H182 | C18 | C19 | H192 | 59.6° | 180.0° |
| H182 | C18 | C19 | H193 | 179.6° | 59.9° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
