KM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.42Å | |
| C3 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.49Å | |
| N2 | C13 | doub | 1.31Å | 1.33Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.47Å | 1.46Å | |
| C13 | N1 | sing | 1.38Å | 1.28Å | |
| C11 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C12 | S | sing | 1.71Å | 1.72Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C4 | C5 | H11 | 119.8° | 119.9° |
| C5 | C4 | H12 | 120.1° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C5 | C6 | H10 | 119.9° | 120.0° |
| C6 | C5 | H11 | 119.8° | 119.9° |
| C4 | C3 | N | 119.9° | 120.0° |
| C4 | C3 | C8 | 119.7° | 120.0° |
| C3 | C4 | H12 | 120.1° | 119.9° |
| C6 | C7 | C8 | 119.3° | 119.8° |
| C6 | C7 | C9 | 121.3° | 120.1° |
| C7 | C6 | H10 | 119.9° | 120.0° |
| N | C3 | C8 | 120.4° | 120.0° |
| C3 | N | C2 | 128.2° | 120.0° |
| C3 | N | H9 | 115.9° | 120.0° |
| C3 | C8 | C7 | 120.5° | 119.8° |
| C3 | C8 | H3 | 119.8° | 120.1° |
| C8 | C7 | C9 | 119.4° | 120.1° |
| C7 | C8 | H3 | 119.7° | 120.1° |
| C7 | C9 | C10 | 125.0° | 122.7° |
| C7 | C9 | C12 | 125.4° | 122.8° |
| N2 | C13 | C11 | 117.3° | 120.0° |
| N2 | C13 | N1 | 118.4° | 120.0° |
| C13 | N2 | H13 | 112.0° | 120.0° |
| N | C2 | C1 | 113.7° | 120.0° |
| N | C2 | O | 124.2° | 120.0° |
| C2 | N | H9 | 115.9° | 120.0° |
| C9 | C10 | C11 | 113.6° | 113.5° |
| C10 | C9 | C12 | 109.6° | 114.5° |
| C9 | C10 | H4 | 123.2° | 123.2° |
| C10 | C11 | C13 | 127.7° | 125.2° |
| C10 | C11 | S | 111.2° | 109.5° |
| C11 | C10 | H4 | 123.2° | 123.2° |
| C9 | C12 | S | 113.7° | 110.7° |
| C9 | C12 | H5 | 123.2° | 124.7° |
| C11 | C13 | N1 | 124.4° | 120.0° |
| C13 | C11 | S | 121.0° | 125.2° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.0° |
| C11 | S | C12 | 91.9° | 91.7° |
| C1 | C2 | O | 122.1° | 120.0° |
| C2 | C1 | C | 113.2° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C | C1 | H1 | 108.5° | 109.4° |
| C | C1 | H2 | 108.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| S | C12 | H5 | 123.2° | 124.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.6° |
| H7 | C | H8 | 109.5° | 109.4° |
| H14 | N1 | H15 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H11 | 180.0° | 180.0° |
| C5 | C4 | C3 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.3° |
| C5 | C4 | C3 | N | 179.6° | 180.0° |
| C5 | C4 | C3 | C8 | 2.9° | 0.2° |
| C4 | C5 | C6 | H10 | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C5 | C6 | C7 | H10 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C5 | C6 | C7 | C9 | 179.9° | 179.8° |
| C6 | C5 | C4 | H12 | 179.3° | 180.0° |
| C4 | C3 | N | C8 | 177.4° | 179.8° |
| C4 | C3 | C8 | C7 | 3.7° | 0.2° |
| C4 | C3 | N | C2 | 151.3° | 35.3° |
| C4 | C3 | C8 | H3 | 176.3° | 179.8° |
| C4 | C3 | N | H9 | 28.7° | 144.7° |
| C3 | C4 | C5 | H11 | 179.4° | 179.9° |
| C6 | C7 | C8 | C3 | 2.1° | 0.1° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C9 | C10 | 27.8° | 0.2° |
| C6 | C7 | C9 | C12 | 153.2° | 180.0° |
| C6 | C7 | C8 | H3 | 177.9° | 180.0° |
| C7 | C6 | C5 | H11 | 179.0° | 179.7° |
| N | C3 | C8 | C7 | 178.9° | 180.0° |
| C3 | N | C2 | H9 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 173.2° | 175.4° |
| C3 | N | C2 | O | 5.0° | 4.6° |
| N | C3 | C8 | H3 | 1.1° | 0.0° |
| N | C3 | C4 | H12 | 0.4° | 0.0° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C3 | C8 | C7 | C9 | 177.8° | 180.0° |
| C8 | C3 | N | C2 | 31.3° | 144.9° |
| C8 | C3 | N | H9 | 148.7° | 35.1° |
| C8 | C3 | C4 | H12 | 177.1° | 179.8° |
| C8 | C7 | C9 | C10 | 152.3° | 179.8° |
| C8 | C7 | C9 | C12 | 26.7° | 0.0° |
| C8 | C7 | C6 | H10 | 179.7° | 180.0° |
| C7 | C9 | C10 | C12 | 179.2° | 179.8° |
| C7 | C9 | C10 | C11 | 179.7° | 180.0° |
| C7 | C9 | C12 | S | 179.8° | 179.9° |
| C9 | C7 | C8 | H3 | 2.2° | 0.0° |
| C7 | C9 | C10 | H4 | 0.3° | 0.1° |
| C7 | C9 | C12 | H5 | 0.2° | 0.1° |
| C9 | C7 | C6 | H10 | 0.1° | 0.1° |
| N2 | C13 | C11 | C10 | 2.0° | 0.0° |
| N2 | C13 | C11 | N1 | 178.5° | 180.0° |
| N2 | C13 | C11 | S | 176.5° | 179.9° |
| N2 | C13 | N1 | H14 | 178.5° | 180.0° |
| N2 | C13 | N1 | H15 | 1.5° | 0.0° |
| N | C2 | C1 | O | 178.3° | 180.0° |
| N | C2 | C1 | C | 129.1° | 180.0° |
| N | C2 | C1 | H1 | 8.5° | 60.0° |
| N | C2 | C1 | H2 | 110.4° | 60.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C13 | 179.8° | 180.0° |
| C9 | C10 | C11 | S | 1.1° | 0.0° |
| C10 | C9 | C12 | S | 0.6° | 0.3° |
| C10 | C9 | C12 | H5 | 179.4° | 179.7° |
| C11 | C10 | C9 | C12 | 1.1° | 0.2° |
| C10 | C11 | C13 | S | 178.5° | 180.0° |
| C10 | C11 | C13 | N1 | 176.5° | 180.0° |
| C10 | C11 | S | C12 | 0.6° | 0.2° |
| C9 | C12 | S | C11 | 0.0° | 0.3° |
| C9 | C12 | S | H5 | 180.0° | 180.0° |
| C12 | C9 | C10 | H4 | 178.9° | 179.7° |
| C13 | C11 | S | C12 | 179.4° | 179.8° |
| C13 | C11 | C10 | H4 | 0.3° | 0.0° |
| C11 | C13 | N2 | H13 | 178.6° | 180.0° |
| C11 | C13 | N1 | H14 | 0.0° | 0.1° |
| C11 | C13 | N1 | H15 | 180.0° | 180.0° |
| N1 | C13 | C11 | S | 5.0° | 0.0° |
| N1 | C13 | N2 | H13 | 0.0° | 0.0° |
| C13 | N1 | H14 | H15 | 180.0° | 179.9° |
| S | C11 | C10 | H4 | 178.9° | 179.9° |
| C11 | S | C12 | H5 | 180.0° | 179.8° |
| C2 | C1 | C | H1 | 120.6° | 120.0° |
| C2 | C1 | C | H2 | 120.5° | 120.0° |
| C2 | C1 | H1 | H2 | 118.3° | 120.0° |
| C2 | C1 | C | H6 | 180.0° | 180.0° |
| C2 | C1 | C | H7 | 60.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 59.9° |
| C1 | C2 | N | H9 | 6.8° | 4.6° |
| O | C2 | C1 | C | 49.2° | 0.0° |
| O | C2 | C1 | H1 | 169.8° | 120.0° |
| O | C2 | C1 | H2 | 71.4° | 120.0° |
| O | C2 | N | H9 | 174.9° | 175.4° |
| C | C1 | H1 | H2 | 118.3° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| H1 | C1 | C | H6 | 59.4° | 60.0° |
| H1 | C1 | C | H7 | 179.4° | 180.0° |
| H1 | C1 | C | H8 | 60.6° | 60.1° |
| H2 | C1 | C | H6 | 59.4° | 60.0° |
| H2 | C1 | C | H7 | 60.5° | 60.0° |
| H2 | C1 | C | H8 | 179.5° | 179.9° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
| H10 | C6 | C5 | H11 | 1.0° | 0.0° |
| H11 | C5 | C4 | H12 | 0.6° | 0.0° |
