D9H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | S1 | sing | 1.66Å | 1.57Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| C3 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| H3 | C3 | sing | 1.08Å | 1.08Å | |
| N7 | C4 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| H5 | C5 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.38Å | 1.38Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N9 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N14 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.33Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.42Å | |
| N12 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| HN11 | N11 | sing | 0.97Å | 1.00Å | |
| C15 | N11 | sing | 1.46Å | 1.44Å | |
| N12 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| CL13 | C13 | sing | 1.74Å | 1.69Å | |
| C13 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| H15 | C15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| H16A | C16 | sing | 1.09Å | 1.10Å | |
| H16 | C16 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | sing | 1.43Å | 1.38Å | |
| HO17 | O17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C6 | C1 | S1 | 118.2° | 119.9° |
| C1 | C6 | C5 | 119.7° | 120.1° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C2 | C1 | S1 | 122.1° | 119.9° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C1 | C2 | H2 | 119.3° | 119.9° |
| C1 | S1 | N1 | 106.7° | 107.2° |
| C1 | S1 | O1 | 102.8° | 106.4° |
| C1 | S1 | O2 | 104.5° | 106.4° |
| HN1 | N1 | S1 | 109.5° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.0° |
| N1 | S1 | O1 | 111.5° | 106.4° |
| N1 | S1 | O2 | 113.6° | 106.4° |
| O1 | S1 | O2 | 116.4° | 123.2° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | C4 | 117.2° | 119.9° |
| C2 | C3 | H3 | 121.4° | 120.1° |
| C4 | C3 | H3 | 121.4° | 120.0° |
| C3 | C4 | N7 | 124.8° | 120.1° |
| C3 | C4 | C5 | 122.0° | 119.8° |
| N7 | C4 | C5 | 113.2° | 120.1° |
| C4 | N7 | C8 | 126.5° | 120.0° |
| C4 | N7 | HN7 | 116.7° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| H5 | C5 | C6 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C8 | N7 | HN7 | 116.7° | 119.9° |
| N7 | C8 | N9 | 114.6° | 120.1° |
| N7 | C8 | N14 | 123.3° | 120.0° |
| N9 | C8 | N14 | 122.0° | 120.0° |
| C8 | N9 | C10 | 119.2° | 119.9° |
| C8 | N14 | C13 | 117.4° | 120.0° |
| N9 | C10 | N11 | 120.2° | 120.1° |
| N9 | C10 | N12 | 119.7° | 119.9° |
| N11 | C10 | N12 | 120.1° | 120.0° |
| C10 | N11 | HN11 | 106.2° | 119.9° |
| C10 | N11 | C15 | 119.6° | 120.0° |
| C10 | N12 | C13 | 119.6° | 120.1° |
| HN11 | N11 | C15 | 106.2° | 120.0° |
| N11 | C15 | C16 | 108.3° | 109.5° |
| N11 | C15 | H15 | 109.9° | 109.4° |
| N11 | C15 | H15A | 109.9° | 109.5° |
| N12 | C13 | CL13 | 118.3° | 119.9° |
| N12 | C13 | N14 | 121.9° | 120.2° |
| CL13 | C13 | N14 | 119.7° | 119.9° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C16 | C15 | H15A | 109.9° | 109.4° |
| C15 | C16 | H16A | 109.2° | 109.5° |
| C15 | C16 | H16 | 109.2° | 109.5° |
| C15 | C16 | O17 | 110.4° | 109.5° |
| H15 | C15 | H15A | 109.1° | 109.4° |
| H16A | C16 | H16 | 109.8° | 109.5° |
| H16A | C16 | O17 | 109.2° | 109.5° |
| H16 | C16 | O17 | 109.2° | 109.4° |
| C16 | O17 | HO17 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | S1 | 179.0° | 179.7° |
| C6 | C1 | S1 | N1 | 48.1° | 90.3° |
| C6 | C1 | S1 | O1 | 165.5° | 23.3° |
| C6 | C1 | S1 | O2 | 72.5° | 156.2° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H2 | 179.0° | 179.7° |
| C1 | C6 | C5 | C4 | 1.6° | 0.6° |
| C1 | C6 | C5 | H5 | 178.4° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C2 | C1 | S1 | N1 | 132.8° | 90.0° |
| C2 | C1 | S1 | O1 | 15.5° | 156.5° |
| C2 | C1 | S1 | O2 | 106.5° | 23.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.5° |
| C2 | C1 | C6 | H6 | 178.4° | 180.0° |
| C1 | S1 | N1 | HN1 | 180.0° | 0.0° |
| C1 | S1 | N1 | O1 | 111.5° | 113.6° |
| C1 | S1 | N1 | O2 | 114.6° | 113.5° |
| C1 | S1 | N1 | HN1A | 60.0° | 180.0° |
| C1 | S1 | O1 | O2 | 113.6° | 122.9° |
| S1 | C1 | C2 | C3 | 178.1° | 180.0° |
| S1 | C1 | C2 | H2 | 1.9° | 0.0° |
| S1 | C1 | C6 | C5 | 177.5° | 179.7° |
| S1 | C1 | C6 | H6 | 2.5° | 0.3° |
| HN1 | N1 | S1 | HN1A | 120.0° | 179.9° |
| HN1 | N1 | S1 | O1 | 68.5° | 113.5° |
| HN1 | N1 | S1 | O2 | 65.4° | 113.6° |
| N1 | S1 | O1 | O2 | 132.5° | 122.9° |
| HN1A | N1 | S1 | O1 | 51.5° | 66.4° |
| HN1A | N1 | S1 | O2 | 174.6° | 66.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N7 | 177.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| H2 | C2 | C3 | C4 | 179.6° | 179.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | N7 | C5 | 177.4° | 179.9° |
| C3 | C4 | C5 | H5 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | N7 | C8 | 21.3° | 142.7° |
| C3 | C4 | N7 | HN7 | 158.7° | 37.3° |
| H3 | C3 | C4 | N7 | 2.4° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| N7 | C4 | C5 | H5 | 1.4° | 0.1° |
| N7 | C4 | C5 | C6 | 178.6° | 179.8° |
| C4 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C4 | N7 | C8 | N9 | 178.9° | 174.4° |
| C4 | N7 | C8 | N14 | 3.8° | 5.9° |
| C4 | C5 | H5 | C6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C4 | N7 | C8 | 161.3° | 37.4° |
| C5 | C4 | N7 | HN7 | 18.7° | 142.6° |
| H5 | C5 | C6 | H6 | 1.6° | 0.2° |
| N7 | C8 | N9 | N14 | 177.3° | 179.7° |
| N7 | C8 | N9 | C10 | 178.6° | 180.0° |
| N7 | C8 | N14 | C13 | 178.1° | 179.7° |
| HN7 | N7 | C8 | N9 | 1.1° | 5.6° |
| HN7 | N7 | C8 | N14 | 176.2° | 174.1° |
| C8 | N9 | C10 | N11 | 179.8° | 180.0° |
| C8 | N9 | C10 | N12 | 1.8° | 0.0° |
| N9 | C8 | N14 | C13 | 1.0° | 0.6° |
| N14 | C8 | N9 | C10 | 1.3° | 0.3° |
| C8 | N14 | C13 | N12 | 1.3° | 0.5° |
| C8 | N14 | C13 | CL13 | 177.1° | 179.7° |
| N9 | C10 | N11 | N12 | 178.0° | 180.0° |
| N9 | C10 | N11 | HN11 | 132.5° | 0.0° |
| N9 | C10 | N11 | C15 | 12.5° | 180.0° |
| N9 | C10 | N12 | C13 | 2.0° | 0.0° |
| C10 | N11 | HN11 | C15 | 128.4° | 180.0° |
| N11 | C10 | N12 | C13 | 180.0° | 180.0° |
| C10 | N11 | C15 | C16 | 89.8° | 180.0° |
| C10 | N11 | C15 | H15 | 150.2° | 60.0° |
| C10 | N11 | C15 | H15A | 30.2° | 60.0° |
| N12 | C10 | N11 | HN11 | 49.6° | 180.0° |
| N12 | C10 | N11 | C15 | 169.6° | 0.0° |
| C10 | N12 | C13 | CL13 | 177.7° | 180.0° |
| C10 | N12 | C13 | N14 | 1.8° | 0.2° |
| HN11 | N11 | C15 | C16 | 30.2° | 0.0° |
| HN11 | N11 | C15 | H15 | 89.8° | 120.0° |
| HN11 | N11 | C15 | H15A | 150.2° | 120.0° |
| N11 | C15 | C16 | H15 | 120.0° | 120.0° |
| N11 | C15 | C16 | H15A | 120.0° | 120.0° |
| N11 | C15 | H15 | H15A | 120.5° | 120.0° |
| N11 | C15 | C16 | H16A | 52.5° | 55.0° |
| N11 | C15 | C16 | H16 | 67.5° | 175.0° |
| N11 | C15 | C16 | O17 | 172.5° | 65.0° |
| N12 | C13 | CL13 | N14 | 176.0° | 179.8° |
| C16 | C15 | H15 | H15A | 120.5° | 120.0° |
| C15 | C16 | H16A | H16 | 119.6° | 120.0° |
| C15 | C16 | H16A | O17 | 120.8° | 120.0° |
| C15 | C16 | H16 | O17 | 120.7° | 120.0° |
| C15 | C16 | O17 | HO17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16A | 172.5° | 175.0° |
| H15 | C15 | C16 | H16 | 52.5° | 65.0° |
| H15 | C15 | C16 | O17 | 67.5° | 55.0° |
| H15A | C15 | C16 | H16A | 67.6° | 65.0° |
| H15A | C15 | C16 | H16 | 172.4° | 55.0° |
| H15A | C15 | C16 | O17 | 52.5° | 175.0° |
| H16A | C16 | H16 | O17 | 119.6° | 120.0° |
| H16A | C16 | O17 | HO17 | 60.0° | 60.0° |
| H16 | C16 | O17 | HO17 | 60.0° | 60.0° |
