K9N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C4 | sing | 1.71Å | 1.73Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C4 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.54Å | 1.55Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 125.5° | 122.7° |
| C1 | C2 | N2 | 120.0° | 122.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C3 | S1 | 110.1° | 107.9° |
| C3 | C2 | N2 | 114.5° | 114.5° |
| C2 | C3 | H4 | 124.9° | 126.0° |
| C3 | S1 | C4 | 89.4° | 90.3° |
| S1 | C3 | H4 | 124.9° | 126.1° |
| S1 | C4 | C5 | 120.4° | 124.9° |
| S1 | C4 | N2 | 114.2° | 110.2° |
| C4 | C5 | N1 | 108.9° | 109.5° |
| C5 | C4 | N2 | 125.4° | 124.9° |
| C4 | C5 | H6 | 109.6° | 109.4° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| C5 | N1 | C6 | 124.3° | 120.0° |
| C5 | N1 | H7 | 117.9° | 120.0° |
| N1 | C5 | H6 | 109.6° | 109.5° |
| N1 | C5 | H5 | 109.6° | 109.5° |
| N1 | C6 | O1 | 120.7° | 120.0° |
| N1 | C6 | C7 | 118.9° | 120.0° |
| C6 | N1 | H7 | 117.9° | 120.0° |
| O1 | C6 | C7 | 120.2° | 120.0° |
| C6 | C7 | C8 | 117.7° | 113.6° |
| C6 | C7 | C10 | 121.3° | 113.6° |
| C6 | C7 | H8 | 109.6° | 112.9° |
| C7 | C8 | C9 | 87.8° | 87.1° |
| C8 | C7 | C10 | 87.8° | 87.1° |
| C8 | C7 | H8 | 109.3° | 113.6° |
| C7 | C8 | H9 | 114.6° | 113.6° |
| C7 | C8 | H10 | 114.6° | 113.7° |
| C8 | C9 | C10 | 89.0° | 87.0° |
| C9 | C8 | H9 | 114.6° | 113.6° |
| C9 | C8 | H10 | 114.6° | 113.6° |
| C8 | C9 | H11 | 114.3° | 113.6° |
| C8 | C9 | H12 | 114.3° | 113.5° |
| C9 | C10 | C7 | 87.6° | 87.1° |
| C9 | C10 | H13 | 114.6° | 113.6° |
| C9 | C10 | H14 | 114.6° | 113.6° |
| C10 | C9 | H11 | 114.3° | 113.6° |
| C10 | C9 | H12 | 114.4° | 113.6° |
| C4 | N2 | C2 | 110.3° | 117.1° |
| C10 | C7 | H8 | 109.2° | 113.7° |
| C7 | C10 | H13 | 114.6° | 113.6° |
| C7 | C10 | H14 | 114.6° | 113.6° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 112.9° |
| H13 | C10 | H14 | 109.5° | 112.8° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N2 | 179.1° | 179.9° |
| C1 | C2 | C3 | S1 | 167.3° | 180.0° |
| C1 | C2 | N2 | C4 | 165.3° | 179.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 12.7° | 0.0° |
| C2 | C3 | S1 | H4 | 180.0° | 180.0° |
| C2 | C3 | S1 | C4 | 5.1° | 0.2° |
| C3 | C2 | N2 | C4 | 13.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.1° | 90.0° |
| C3 | C2 | C1 | H2 | 61.0° | 150.0° |
| C3 | C2 | C1 | H3 | 59.0° | 30.0° |
| C3 | S1 | C4 | C5 | 176.1° | 180.0° |
| C3 | S1 | C4 | N2 | 2.7° | 0.2° |
| S1 | C3 | C2 | N2 | 11.7° | 0.1° |
| S1 | C4 | C5 | N2 | 178.7° | 179.8° |
| S1 | C4 | C5 | N1 | 58.3° | 90.3° |
| S1 | C4 | N2 | C2 | 9.5° | 0.2° |
| S1 | C4 | C5 | H6 | 61.6° | 149.7° |
| S1 | C4 | C5 | H5 | 178.2° | 29.7° |
| C4 | S1 | C3 | H4 | 174.9° | 179.8° |
| C4 | C5 | N1 | H6 | 119.9° | 120.0° |
| C4 | C5 | N1 | H5 | 119.9° | 120.1° |
| C4 | C5 | N1 | C6 | 152.4° | 180.0° |
| C5 | C4 | N2 | C2 | 169.2° | 180.0° |
| C4 | C5 | N1 | H7 | 27.6° | 0.3° |
| C4 | C5 | H6 | H5 | 120.3° | 120.0° |
| C5 | N1 | C6 | H7 | 180.0° | 179.7° |
| C5 | N1 | C6 | O1 | 137.7° | 0.2° |
| C5 | N1 | C6 | C7 | 48.0° | 179.7° |
| N1 | C5 | C4 | N2 | 120.4° | 89.9° |
| N1 | C5 | H6 | H5 | 120.2° | 120.0° |
| N1 | C6 | O1 | C7 | 174.2° | 180.0° |
| N1 | C6 | C7 | C8 | 87.9° | 180.0° |
| N1 | C6 | C7 | C10 | 17.6° | 82.5° |
| C6 | N1 | C5 | H6 | 87.7° | 60.0° |
| C6 | N1 | C5 | H5 | 32.4° | 59.9° |
| N1 | C6 | C7 | H8 | 146.3° | 48.8° |
| O1 | C6 | C7 | C8 | 97.8° | 0.0° |
| O1 | C6 | C7 | C10 | 156.7° | 97.5° |
| O1 | C6 | N1 | H7 | 42.3° | 180.0° |
| O1 | C6 | C7 | H8 | 28.0° | 131.2° |
| C6 | C7 | C8 | C10 | 124.5° | 114.5° |
| C6 | C7 | C8 | H8 | 125.9° | 130.9° |
| C6 | C7 | C8 | C9 | 145.4° | 140.0° |
| C6 | C7 | C10 | C9 | 142.3° | 140.0° |
| C6 | C7 | C10 | H8 | 128.9° | 131.0° |
| C7 | C6 | N1 | H7 | 132.0° | 0.0° |
| C6 | C7 | C8 | H9 | 98.5° | 105.5° |
| C6 | C7 | C8 | H10 | 29.2° | 25.5° |
| C6 | C7 | C10 | H13 | 101.6° | 25.4° |
| C6 | C7 | C10 | H14 | 26.2° | 105.4° |
| C7 | C8 | C9 | H9 | 116.1° | 114.5° |
| C7 | C8 | C9 | H10 | 116.1° | 114.6° |
| C8 | C7 | C10 | C9 | 20.9° | 25.5° |
| C8 | C7 | C10 | H8 | 109.7° | 114.5° |
| C7 | C8 | H9 | H10 | 130.3° | 131.3° |
| C8 | C7 | C10 | H13 | 137.0° | 89.1° |
| C8 | C7 | C10 | H14 | 95.2° | 140.1° |
| C7 | C8 | C9 | H11 | 95.2° | 89.1° |
| C7 | C8 | C9 | H12 | 137.6° | 140.0° |
| C8 | C9 | C10 | H11 | 116.4° | 114.6° |
| C8 | C9 | C10 | H12 | 116.4° | 114.4° |
| C9 | C8 | C7 | H8 | 88.7° | 89.1° |
| C9 | C8 | H9 | H10 | 130.3° | 131.2° |
| C8 | C9 | C10 | H13 | 137.2° | 89.1° |
| C8 | C9 | C10 | H14 | 95.0° | 140.0° |
| C8 | C9 | H11 | H12 | 129.7° | 131.2° |
| C9 | C10 | C7 | H13 | 116.1° | 114.6° |
| C9 | C10 | C7 | H14 | 116.1° | 114.6° |
| C9 | C10 | C7 | H8 | 88.8° | 89.1° |
| C10 | C9 | C8 | H9 | 137.3° | 140.0° |
| C10 | C9 | C8 | H10 | 94.9° | 89.1° |
| C9 | C10 | H13 | H14 | 130.4° | 131.2° |
| C10 | C9 | H11 | H12 | 129.8° | 131.3° |
| N2 | C4 | C5 | H6 | 119.7° | 30.1° |
| N2 | C4 | C5 | H5 | 0.4° | 150.1° |
| N2 | C2 | C1 | H1 | 0.0° | 89.9° |
| N2 | C2 | C1 | H2 | 120.0° | 30.1° |
| N2 | C2 | C1 | H3 | 120.0° | 150.1° |
| N2 | C2 | C3 | H4 | 168.3° | 179.9° |
| C10 | C7 | C8 | H9 | 137.0° | 140.0° |
| C10 | C7 | C8 | H10 | 95.2° | 89.1° |
| C7 | C10 | H13 | H14 | 130.4° | 131.2° |
| C7 | C10 | C9 | H11 | 95.3° | 89.1° |
| C7 | C10 | C9 | H12 | 137.5° | 139.9° |
| H7 | N1 | C5 | H6 | 92.3° | 119.7° |
| H7 | N1 | C5 | H5 | 147.6° | 120.3° |
| H8 | C7 | C8 | H9 | 27.4° | 25.4° |
| H8 | C7 | C8 | H10 | 155.2° | 156.3° |
| H8 | C7 | C10 | H13 | 27.3° | 156.4° |
| H8 | C7 | C10 | H14 | 155.2° | 25.5° |
| H9 | C8 | C9 | H11 | 21.0° | 25.4° |
| H9 | C8 | C9 | H12 | 106.3° | 105.5° |
| H10 | C8 | C9 | H11 | 148.7° | 156.3° |
| H10 | C8 | C9 | H12 | 21.5° | 25.4° |
| H13 | C10 | C9 | H11 | 20.8° | 156.3° |
| H13 | C10 | C9 | H12 | 106.5° | 25.3° |
| H14 | C10 | C9 | H11 | 148.7° | 25.5° |
| H14 | C10 | C9 | H12 | 21.4° | 105.5° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
