S6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| HN1 | N1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.66Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| N7 | C4 | sing | 1.40Å | 1.44Å | |
| C4 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.35Å | 1.40Å | |
| HN7 | N7 | sing | 0.97Å | 1.00Å | |
| N9 | C8 | sing | 1.35Å | 1.43Å | |
| C8 | O8 | doub | 1.22Å | 1.20Å | |
| HN9 | N9 | sing | 0.97Å | 1.00Å | |
| C10 | N9 | sing | 1.46Å | 1.35Å | |
| C14 | C10 | sing | 1.54Å | 1.49Å | |
| H10 | C10 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.47Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.55Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.55Å | 1.53Å | |
| H13 | C13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| H14 | C14 | sing | 1.09Å | 1.10Å | |
| H14A | C14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.3° | 120.1° |
| C2 | C1 | S1 | 121.1° | 119.9° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C1 | S1 | 120.5° | 119.9° |
| C1 | C6 | C5 | 120.9° | 120.1° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C1 | S1 | N1 | 106.8° | 107.2° |
| C1 | S1 | O1 | 108.1° | 106.4° |
| C1 | S1 | O2 | 107.1° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.4° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.1° |
| N1 | S1 | O1 | 111.4° | 106.4° |
| N1 | S1 | O2 | 109.1° | 106.4° |
| O1 | S1 | O2 | 113.9° | 123.2° |
| C3 | C2 | H2 | 119.7° | 119.9° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| H3 | C3 | C4 | 120.5° | 120.0° |
| C3 | C4 | N7 | 127.0° | 120.0° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| N7 | C4 | C5 | 112.5° | 120.1° |
| C4 | N7 | C8 | 126.6° | 120.0° |
| C4 | N7 | HN7 | 116.7° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.1° |
| C4 | C5 | C6 | 120.9° | 119.9° |
| H5 | C5 | C6 | 119.6° | 120.0° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C8 | N7 | HN7 | 116.7° | 120.0° |
| N7 | C8 | N9 | 112.2° | 120.0° |
| N7 | C8 | O8 | 122.0° | 120.0° |
| N9 | C8 | O8 | 124.5° | 120.0° |
| C8 | N9 | HN9 | 118.9° | 120.0° |
| C8 | N9 | C10 | 122.2° | 120.0° |
| HN9 | N9 | C10 | 118.9° | 120.0° |
| N9 | C10 | C14 | 108.1° | 110.1° |
| N9 | C10 | H10 | 109.7° | 110.0° |
| N9 | C10 | C11 | 108.2° | 110.1° |
| C14 | C10 | H10 | 113.1° | 110.0° |
| C14 | C10 | C11 | 104.5° | 106.6° |
| C10 | C14 | C13 | 105.2° | 104.2° |
| C10 | C14 | H14 | 110.9° | 110.5° |
| C10 | C14 | H14A | 111.0° | 110.5° |
| H10 | C10 | C11 | 112.9° | 110.0° |
| C10 | C11 | H11A | 110.0° | 110.0° |
| C10 | C11 | C12 | 107.9° | 106.6° |
| C10 | C11 | H11 | 110.0° | 110.1° |
| H11A | C11 | C12 | 110.0° | 110.0° |
| H11A | C11 | H11 | 108.9° | 110.0° |
| C12 | C11 | H11 | 110.0° | 110.1° |
| C11 | C12 | C13 | 105.5° | 104.2° |
| C11 | C12 | H12 | 110.8° | 110.5° |
| C11 | C12 | H12A | 110.8° | 110.5° |
| C13 | C12 | H12 | 110.8° | 110.5° |
| C13 | C12 | H12A | 110.8° | 110.6° |
| C12 | C13 | C14 | 106.6° | 102.7° |
| C12 | C13 | H13 | 110.4° | 110.7° |
| C12 | C13 | H13A | 110.4° | 110.7° |
| H12 | C12 | H12A | 108.1° | 110.4° |
| C14 | C13 | H13 | 110.4° | 110.9° |
| C14 | C13 | H13A | 110.4° | 110.8° |
| C13 | C14 | H14 | 111.0° | 110.5° |
| C13 | C14 | H14A | 110.9° | 110.5° |
| H13 | C13 | H13A | 108.5° | 110.7° |
| H14 | C14 | H14A | 108.0° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S1 | 178.7° | 179.7° |
| C2 | C1 | S1 | N1 | 133.7° | 90.0° |
| C2 | C1 | S1 | O1 | 13.7° | 156.5° |
| C2 | C1 | S1 | O2 | 109.5° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 178.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C6 | C1 | S1 | N1 | 47.6° | 90.3° |
| C6 | C1 | S1 | O1 | 167.6° | 23.2° |
| C6 | C1 | S1 | O2 | 69.2° | 156.2° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | H2 | 179.2° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | S1 | N1 | HN1 | 180.0° | 180.0° |
| C1 | S1 | N1 | O1 | 117.8° | 113.5° |
| C1 | S1 | N1 | O2 | 115.5° | 113.5° |
| C1 | S1 | N1 | HN1A | 60.0° | 0.0° |
| C1 | S1 | O1 | O2 | 118.9° | 123.0° |
| S1 | C1 | C2 | C3 | 177.9° | 179.9° |
| S1 | C1 | C2 | H2 | 2.1° | 0.0° |
| S1 | C1 | C6 | C5 | 178.1° | 179.8° |
| S1 | C1 | C6 | H6 | 1.9° | 0.3° |
| HN1 | N1 | S1 | HN1A | 120.0° | 180.0° |
| HN1 | N1 | S1 | O1 | 62.2° | 66.5° |
| HN1 | N1 | S1 | O2 | 64.5° | 66.5° |
| N1 | S1 | O1 | O2 | 124.0° | 123.0° |
| HN1A | N1 | S1 | O1 | 57.8° | 113.5° |
| HN1A | N1 | S1 | O2 | 175.5° | 113.5° |
| C2 | C3 | H3 | C4 | 180.0° | 179.8° |
| C2 | C3 | C4 | N7 | 176.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| H2 | C2 | C3 | H3 | 1.1° | 0.1° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H3 | C3 | C4 | N7 | 3.4° | 0.1° |
| H3 | C3 | C4 | C5 | 178.9° | 179.9° |
| C3 | C4 | N7 | C5 | 175.9° | 179.9° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.2° |
| C3 | C4 | N7 | C8 | 12.0° | 33.2° |
| C3 | C4 | N7 | HN7 | 168.0° | 146.8° |
| N7 | C4 | C5 | H5 | 3.0° | 0.1° |
| N7 | C4 | C5 | C6 | 177.0° | 179.7° |
| C4 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C4 | N7 | C8 | N9 | 167.6° | 174.7° |
| C4 | N7 | C8 | O8 | 0.3° | 5.3° |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | N7 | C8 | 163.9° | 146.7° |
| C5 | C4 | N7 | HN7 | 16.1° | 33.3° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| N7 | C8 | N9 | O8 | 167.5° | 180.0° |
| N7 | C8 | N9 | HN9 | 14.5° | 0.0° |
| N7 | C8 | N9 | C10 | 165.5° | 180.0° |
| HN7 | N7 | C8 | N9 | 12.4° | 5.3° |
| HN7 | N7 | C8 | O8 | 179.7° | 174.7° |
| C8 | N9 | HN9 | C10 | 180.0° | 180.0° |
| C8 | N9 | C10 | C14 | 175.7° | 87.8° |
| C8 | N9 | C10 | H10 | 52.0° | 33.6° |
| C8 | N9 | C10 | C11 | 71.6° | 155.0° |
| O8 | C8 | N9 | HN9 | 178.0° | 180.0° |
| O8 | C8 | N9 | C10 | 2.0° | 0.0° |
| HN9 | N9 | C10 | C14 | 4.3° | 92.2° |
| HN9 | N9 | C10 | H10 | 128.0° | 146.4° |
| HN9 | N9 | C10 | C11 | 108.4° | 25.1° |
| N9 | C10 | C14 | H10 | 121.6° | 121.4° |
| N9 | C10 | C14 | C11 | 115.2° | 119.3° |
| N9 | C10 | H10 | C11 | 120.8° | 121.4° |
| N9 | C10 | C11 | H11A | 156.5° | 0.1° |
| N9 | C10 | C11 | C12 | 83.5° | 119.3° |
| N9 | C10 | C11 | H11 | 36.6° | 121.3° |
| N9 | C10 | C14 | C13 | 84.4° | 142.9° |
| N9 | C10 | C14 | H14 | 35.6° | 24.2° |
| N9 | C10 | C14 | H14A | 155.6° | 98.4° |
| C14 | C10 | H10 | C11 | 118.5° | 117.1° |
| C14 | C10 | C11 | H11A | 88.4° | 119.3° |
| C14 | C10 | C11 | C12 | 31.6° | 0.1° |
| C14 | C10 | C11 | H11 | 151.6° | 119.3° |
| C10 | C14 | C13 | C12 | 19.1° | 37.9° |
| C10 | C14 | C13 | H14 | 120.0° | 118.7° |
| C10 | C14 | C13 | H14A | 120.0° | 118.7° |
| C10 | C14 | C13 | H13 | 139.1° | 80.5° |
| C10 | C14 | C13 | H13A | 100.9° | 156.2° |
| C10 | C14 | H14 | H14A | 121.8° | 122.6° |
| H10 | C10 | C11 | H11A | 34.9° | 121.5° |
| H10 | C10 | C11 | C12 | 154.9° | 119.3° |
| H10 | C10 | C11 | H11 | 85.0° | 0.0° |
| H10 | C10 | C14 | C13 | 154.0° | 95.7° |
| H10 | C10 | C14 | H14 | 86.0° | 145.7° |
| H10 | C10 | C14 | H14A | 34.0° | 23.0° |
| C10 | C11 | H11A | C12 | 118.8° | 117.1° |
| C10 | C11 | H11A | H11 | 120.6° | 121.4° |
| C10 | C11 | C12 | H11 | 120.0° | 119.4° |
| C10 | C11 | C12 | C13 | 19.4° | 23.6° |
| C10 | C11 | C12 | H12 | 139.4° | 142.3° |
| C10 | C11 | C12 | H12A | 100.6° | 95.2° |
| C11 | C10 | C14 | C13 | 30.7° | 23.5° |
| C11 | C10 | C14 | H14 | 150.8° | 95.1° |
| C11 | C10 | C14 | H14A | 89.2° | 142.3° |
| H11A | C11 | C12 | H11 | 120.0° | 121.4° |
| H11A | C11 | C12 | C13 | 100.6° | 142.9° |
| H11A | C11 | C12 | H12 | 19.4° | 98.5° |
| H11A | C11 | C12 | H12A | 139.4° | 24.1° |
| C11 | C12 | C13 | H12 | 120.0° | 118.7° |
| C11 | C12 | C13 | H12A | 120.0° | 118.7° |
| C11 | C12 | H12 | H12A | 121.6° | 122.6° |
| C11 | C12 | C13 | C14 | 0.1° | 37.9° |
| C11 | C12 | C13 | H13 | 120.1° | 80.6° |
| C11 | C12 | C13 | H13A | 119.8° | 156.3° |
| H11 | C11 | C12 | C13 | 139.4° | 95.7° |
| H11 | C11 | C12 | H12 | 100.6° | 22.9° |
| H11 | C11 | C12 | H12A | 19.4° | 145.5° |
| C13 | C12 | H12 | H12A | 121.6° | 122.7° |
| C12 | C13 | C14 | H13 | 120.0° | 118.4° |
| C12 | C13 | C14 | H13A | 120.0° | 118.3° |
| C12 | C13 | H13 | H13A | 121.2° | 123.2° |
| C12 | C13 | C14 | H14 | 139.1° | 80.8° |
| C12 | C13 | C14 | H14A | 100.9° | 156.6° |
| H12 | C12 | C13 | C14 | 119.9° | 156.6° |
| H12 | C12 | C13 | H13 | 0.1° | 38.1° |
| H12 | C12 | C13 | H13A | 120.2° | 85.0° |
| H12A | C12 | C13 | C14 | 120.1° | 80.8° |
| H12A | C12 | C13 | H13 | 119.9° | 160.7° |
| H12A | C12 | C13 | H13A | 0.2° | 37.5° |
| C14 | C13 | H13 | H13A | 121.2° | 123.4° |
| C13 | C14 | H14 | H14A | 121.7° | 122.6° |
| H13 | C13 | C14 | H14 | 100.9° | 160.9° |
| H13 | C13 | C14 | H14A | 19.1° | 38.3° |
| H13A | C13 | C14 | H14 | 19.1° | 37.5° |
| H13A | C13 | C14 | H14A | 139.1° | 85.1° |
