KSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.44Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.50Å | Aromatic |
| C4 | N5 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.34Å | 1.36Å | Aromatic |
| C7 | C21 | sing | 1.48Å | 1.49Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.35Å | Aromatic |
| C9 | S12 | sing | 1.76Å | 1.71Å | |
| S12 | C13 | sing | 1.81Å | 1.77Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.50Å | Aromatic |
| C24 | O30 | sing | 1.36Å | 1.39Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | O31 | sing | 1.36Å | 1.38Å | |
| O30 | C32 | sing | 1.43Å | 1.44Å | |
| O31 | C36 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H36A | sing | 1.09Å | 1.10Å | |
| C36 | H36B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N5 | 107.1° | 108.1° |
| N2 | C1 | C6 | 120.5° | 118.6° |
| C1 | N2 | C3 | 115.2° | 106.8° |
| C1 | N2 | C9 | 122.5° | 119.9° |
| N5 | C1 | C6 | 132.4° | 133.3° |
| C1 | N5 | C4 | 110.6° | 109.2° |
| C1 | C6 | C7 | 117.3° | 118.5° |
| C1 | C6 | H6 | 121.4° | 120.8° |
| C3 | N2 | C9 | 122.3° | 133.3° |
| N2 | C3 | C4 | 97.6° | 107.1° |
| N2 | C3 | H3 | 131.2° | 126.4° |
| N2 | C9 | N8 | 118.2° | 121.1° |
| N2 | C9 | S12 | 120.5° | 119.5° |
| C3 | C4 | N5 | 109.5° | 108.8° |
| C4 | C3 | H3 | 131.2° | 126.5° |
| C3 | C4 | H4 | 125.2° | 125.6° |
| N5 | C4 | H4 | 125.3° | 125.6° |
| C6 | C7 | N8 | 119.6° | 120.2° |
| C6 | C7 | C21 | 121.2° | 119.9° |
| C7 | C6 | H6 | 121.3° | 120.7° |
| N8 | C7 | C21 | 119.2° | 119.9° |
| C7 | N8 | C9 | 121.9° | 121.7° |
| C7 | C21 | C22 | 121.7° | 120.1° |
| C7 | C21 | C26 | 116.9° | 120.1° |
| N8 | C9 | S12 | 121.3° | 119.5° |
| C9 | S12 | C13 | 107.6° | 100.0° |
| S12 | C13 | C14 | 110.3° | 109.5° |
| S12 | C13 | H13 | 109.2° | 109.5° |
| S12 | C13 | H13A | 109.2° | 109.5° |
| C14 | C13 | H13 | 109.2° | 109.5° |
| C14 | C13 | H13A | 109.2° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| C22 | C21 | C26 | 121.3° | 119.8° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C21 | C26 | C25 | 120.6° | 119.9° |
| C21 | C26 | H26 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.8° | 120.2° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | C25 | 118.1° | 120.1° |
| C23 | C24 | O30 | 119.3° | 120.0° |
| C24 | C23 | H23 | 119.6° | 119.9° |
| C25 | C24 | O30 | 122.6° | 119.9° |
| C24 | C25 | C26 | 118.7° | 120.0° |
| C24 | C25 | O31 | 122.5° | 120.0° |
| C24 | O30 | C32 | 123.6° | 117.0° |
| C26 | C25 | O31 | 118.7° | 120.0° |
| C25 | C26 | H26 | 119.7° | 120.1° |
| C25 | O31 | C36 | 122.3° | 117.0° |
| O30 | C32 | H32 | 109.5° | 109.5° |
| O30 | C32 | H32A | 109.4° | 109.4° |
| O30 | C32 | H32B | 109.5° | 109.5° |
| O31 | C36 | H36 | 109.5° | 109.5° |
| O31 | C36 | H36A | 109.5° | 109.5° |
| O31 | C36 | H36B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.8° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| H36 | C36 | H36A | 109.4° | 109.4° |
| H36 | C36 | H36B | 109.5° | 109.5° |
| H36A | C36 | H36B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N5 | C6 | 179.6° | 179.7° |
| C1 | N2 | C3 | C9 | 179.6° | 179.9° |
| C1 | N2 | C3 | C4 | 1.5° | 0.0° |
| N2 | C1 | N5 | C4 | 0.1° | 0.1° |
| N2 | C1 | C6 | C7 | 0.1° | 0.0° |
| C1 | N2 | C9 | N8 | 0.3° | 0.4° |
| C1 | N2 | C9 | S12 | 178.8° | 180.0° |
| C1 | N2 | C3 | H3 | 178.5° | 180.0° |
| N2 | C1 | C6 | H6 | 179.9° | 180.0° |
| N5 | C1 | N2 | C3 | 1.0° | 0.0° |
| N5 | C1 | N2 | C9 | 179.5° | 180.0° |
| C1 | N5 | C4 | C3 | 1.1° | 0.1° |
| N5 | C1 | C6 | C7 | 179.5° | 179.7° |
| C1 | N5 | C4 | H4 | 178.9° | 180.0° |
| N5 | C1 | C6 | H6 | 0.5° | 0.3° |
| C6 | C1 | N2 | C3 | 179.4° | 179.8° |
| C6 | C1 | N2 | C9 | 0.2° | 0.2° |
| C6 | C1 | N5 | C4 | 179.5° | 179.7° |
| C1 | C6 | C7 | H6 | 180.0° | 180.0° |
| C1 | C6 | C7 | N8 | 0.5° | 0.0° |
| C1 | C6 | C7 | C21 | 179.6° | 180.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | N5 | 1.5° | 0.0° |
| C3 | N2 | C9 | N8 | 179.8° | 179.5° |
| C3 | N2 | C9 | S12 | 0.7° | 0.0° |
| N2 | C3 | C4 | H4 | 178.5° | 180.0° |
| C9 | N2 | C3 | C4 | 178.9° | 179.9° |
| N2 | C9 | N8 | C7 | 0.8° | 0.4° |
| N2 | C9 | N8 | S12 | 179.0° | 179.6° |
| N2 | C9 | S12 | C13 | 176.8° | 180.0° |
| C9 | N2 | C3 | H3 | 1.0° | 0.0° |
| C3 | C4 | N5 | H4 | 180.0° | 179.9° |
| N5 | C4 | C3 | H3 | 178.6° | 180.0° |
| C6 | C7 | N8 | C21 | 179.9° | 180.0° |
| C6 | C7 | N8 | C9 | 0.9° | 0.2° |
| C6 | C7 | C21 | C22 | 2.2° | 0.0° |
| C6 | C7 | C21 | C26 | 175.6° | 179.7° |
| C7 | N8 | C9 | S12 | 178.2° | 180.0° |
| N8 | C7 | C21 | C22 | 177.8° | 180.0° |
| N8 | C7 | C21 | C26 | 4.5° | 0.2° |
| N8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C21 | C7 | N8 | C9 | 179.1° | 179.8° |
| C7 | C21 | C22 | C26 | 177.6° | 179.8° |
| C7 | C21 | C22 | C23 | 179.7° | 180.0° |
| C7 | C21 | C26 | C25 | 178.8° | 179.7° |
| C21 | C7 | C6 | H6 | 0.4° | 0.1° |
| C7 | C21 | C22 | H22 | 0.3° | 0.0° |
| C7 | C21 | C26 | H26 | 1.2° | 0.0° |
| N8 | C9 | S12 | C13 | 4.2° | 0.4° |
| C9 | S12 | C13 | C14 | 61.6° | 180.0° |
| C9 | S12 | C13 | H13 | 58.4° | 60.0° |
| C9 | S12 | C13 | H13A | 178.4° | 60.0° |
| S12 | C13 | C14 | H13 | 120.0° | 120.0° |
| S12 | C13 | C14 | H13A | 120.0° | 120.0° |
| S12 | C13 | H13 | H13A | 119.7° | 120.0° |
| S12 | C13 | C14 | H14 | 180.0° | 60.0° |
| S12 | C13 | C14 | H14A | 60.0° | 180.0° |
| S12 | C13 | C14 | H14B | 60.0° | 59.9° |
| C14 | C13 | H13 | H13A | 119.7° | 119.9° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 1.0° | 0.0° |
| C22 | C21 | C26 | C25 | 1.0° | 0.6° |
| C21 | C22 | C23 | H23 | 179.0° | 180.0° |
| C22 | C21 | C26 | H26 | 179.0° | 179.7° |
| C26 | C21 | C22 | C23 | 2.1° | 0.3° |
| C21 | C26 | C25 | C24 | 0.9° | 0.6° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C21 | C26 | C25 | O31 | 178.3° | 179.7° |
| C26 | C21 | C22 | H22 | 177.9° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.9° | 0.0° |
| C22 | C23 | C24 | O30 | 179.3° | 180.0° |
| C23 | C24 | C25 | O30 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 1.9° | 0.3° |
| C23 | C24 | C25 | O31 | 179.2° | 180.0° |
| C23 | C24 | O30 | C32 | 175.2° | 0.0° |
| C24 | C23 | C22 | H22 | 179.0° | 179.9° |
| C24 | C25 | C26 | O31 | 177.4° | 179.8° |
| C25 | C24 | O30 | C32 | 5.0° | 180.0° |
| C24 | C25 | O31 | C36 | 115.6° | 180.0° |
| C25 | C24 | C23 | H23 | 179.1° | 180.0° |
| C24 | C25 | C26 | H26 | 179.1° | 179.7° |
| O30 | C24 | C25 | C26 | 178.3° | 179.8° |
| O30 | C24 | C25 | O31 | 1.1° | 0.0° |
| O30 | C24 | C23 | H23 | 0.7° | 0.0° |
| C24 | O30 | C32 | H32 | 180.0° | 60.0° |
| C24 | O30 | C32 | H32A | 60.0° | 60.0° |
| C24 | O30 | C32 | H32B | 60.0° | 180.0° |
| C26 | C25 | O31 | C36 | 67.2° | 0.2° |
| O31 | C25 | C26 | H26 | 1.7° | 0.0° |
| C25 | O31 | C36 | H36 | 180.0° | 180.0° |
| C25 | O31 | C36 | H36A | 60.0° | 60.0° |
| C25 | O31 | C36 | H36B | 60.0° | 60.0° |
| O30 | C32 | H32 | H32A | 120.0° | 119.9° |
| O30 | C32 | H32 | H32B | 120.0° | 120.0° |
| O30 | C32 | H32A | H32B | 120.0° | 120.0° |
| O31 | C36 | H36 | H36A | 120.0° | 120.0° |
| O31 | C36 | H36 | H36B | 120.0° | 120.0° |
| O31 | C36 | H36A | H36B | 120.0° | 120.1° |
| H3 | C3 | C4 | H4 | 1.4° | 0.1° |
| H13 | C13 | C14 | H14 | 60.0° | 60.0° |
| H13 | C13 | C14 | H14A | 180.0° | 60.0° |
| H13 | C13 | C14 | H14B | 60.0° | 180.0° |
| H13A | C13 | C14 | H14 | 60.0° | 180.0° |
| H13A | C13 | C14 | H14A | 60.0° | 60.0° |
| H13A | C13 | C14 | H14B | 180.0° | 60.1° |
| H14 | C14 | H14A | H14B | 120.0° | 120.1° |
| H22 | C22 | C23 | H23 | 1.0° | 0.1° |
| H32 | C32 | H32A | H32B | 120.0° | 120.1° |
| H36 | C36 | H36A | H36B | 120.0° | 120.0° |
