2K6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.51Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | trip | 1.14Å | 1.18Å | |
| C13 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.43Å | 1.40Å | |
| 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 | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | O2 | doub | 1.21Å | 18.91Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 111.3° | 109.5° |
| C9 | C10 | C11 | 118.0° | 120.0° |
| C10 | C9 | H9 | 109.0° | 109.4° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C9 | C10 | O2 | 87.1° | 120.0° |
| C9 | C8 | C12 | 119.3° | 109.4° |
| C9 | C8 | C7 | 112.7° | 109.5° |
| C9 | C8 | H8 | 101.1° | 109.4° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C11 | C10 | O2 | 54.5° | 120.0° |
| N1 | C13 | C12 | 176.0° | 180.0° |
| C13 | C12 | C8 | 109.9° | 109.4° |
| C13 | C12 | H16 | 109.3° | 109.5° |
| C13 | C12 | H17 | 109.4° | 109.5° |
| C12 | C8 | C7 | 117.0° | 109.5° |
| C12 | C8 | H8 | 101.0° | 109.5° |
| C8 | C12 | H16 | 109.4° | 109.5° |
| C8 | C12 | H17 | 109.3° | 109.5° |
| C8 | C7 | C4 | 120.5° | 119.9° |
| C8 | C7 | C6 | 122.6° | 120.0° |
| C7 | C8 | H8 | 101.4° | 109.5° |
| C4 | C7 | C6 | 116.9° | 120.1° |
| C7 | C4 | C3 | 120.9° | 120.0° |
| C7 | C4 | H5 | 119.5° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.1° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C4 | C3 | C2 | 123.6° | 120.0° |
| C4 | C3 | H4 | 118.2° | 120.0° |
| C3 | C4 | H5 | 119.5° | 120.0° |
| C6 | C5 | C2 | 122.8° | 119.9° |
| C6 | C5 | H6 | 118.6° | 120.1° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C3 | C2 | C5 | 115.5° | 119.9° |
| C3 | C2 | O1 | 124.4° | 120.0° |
| C2 | C3 | H4 | 118.2° | 120.1° |
| C5 | C2 | O1 | 120.1° | 120.0° |
| C2 | C5 | H6 | 118.6° | 120.0° |
| C2 | O1 | C1 | 141.3° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 120.3° | 120.0° |
| C10 | C9 | C8 | H10 | 120.3° | 120.0° |
| C9 | C10 | C11 | O2 | 63.2° | 180.0° |
| C10 | C9 | C8 | C12 | 144.2° | 65.0° |
| C10 | C9 | C8 | C7 | 72.8° | 175.0° |
| C10 | C9 | C8 | H8 | 34.7° | 54.9° |
| C10 | C9 | H9 | H10 | 119.2° | 120.0° |
| C9 | C10 | C11 | H13 | 63.2° | 60.0° |
| C9 | C10 | C11 | H14 | 176.8° | 180.0° |
| C9 | C10 | C11 | H15 | 56.8° | 60.1° |
| C8 | C9 | C10 | C11 | 110.5° | 180.0° |
| C9 | C8 | C12 | C13 | 63.9° | 175.0° |
| C9 | C8 | C12 | C7 | 141.5° | 120.0° |
| C9 | C8 | C12 | H8 | 109.5° | 119.9° |
| C9 | C8 | C7 | H8 | 107.4° | 120.0° |
| C9 | C8 | C7 | C4 | 73.0° | 120.0° |
| C9 | C8 | C7 | C6 | 105.9° | 59.7° |
| C8 | C9 | H9 | H10 | 119.2° | 120.0° |
| C9 | C8 | C12 | H16 | 56.2° | 55.0° |
| C9 | C8 | C12 | H17 | 176.0° | 65.1° |
| C8 | C9 | C10 | O2 | 157.2° | 0.1° |
| C11 | C10 | C9 | H9 | 129.2° | 60.0° |
| C11 | C10 | C9 | H10 | 9.8° | 60.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.1° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| N1 | C13 | C12 | C8 | 139.4° | 145.4° |
| N1 | C13 | C12 | H16 | 19.3° | 25.4° |
| N1 | C13 | C12 | H17 | 100.5° | 94.7° |
| C13 | C12 | C8 | H16 | 120.1° | 120.0° |
| C13 | C12 | C8 | H17 | 120.1° | 119.9° |
| C13 | C12 | C8 | C7 | 77.6° | 65.0° |
| C13 | C12 | C8 | H8 | 173.4° | 55.1° |
| C13 | C12 | H16 | H17 | 119.8° | 120.0° |
| C12 | C8 | C7 | H8 | 108.7° | 120.0° |
| C12 | C8 | C7 | C4 | 71.0° | 120.0° |
| C12 | C8 | C7 | C6 | 110.2° | 60.2° |
| C12 | C8 | C9 | H9 | 23.9° | 175.0° |
| C12 | C8 | C9 | H10 | 95.5° | 55.0° |
| C8 | C12 | H16 | H17 | 119.8° | 120.0° |
| C8 | C7 | C4 | C6 | 178.9° | 179.7° |
| C8 | C7 | C4 | C3 | 178.5° | 180.0° |
| C8 | C7 | C6 | C5 | 179.1° | 180.0° |
| C8 | C7 | C4 | H5 | 1.4° | 0.0° |
| C8 | C7 | C6 | H7 | 0.9° | 0.0° |
| C7 | C8 | C9 | H9 | 166.9° | 55.0° |
| C7 | C8 | C9 | H10 | 47.5° | 65.0° |
| C7 | C8 | C12 | H16 | 162.3° | 175.0° |
| C7 | C8 | C12 | H17 | 42.5° | 54.9° |
| C7 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C7 | C6 | C5 | 0.2° | 0.3° |
| C7 | C4 | C3 | C2 | 0.5° | 0.0° |
| C7 | C4 | C3 | H4 | 179.5° | 180.0° |
| C4 | C7 | C6 | H7 | 179.8° | 179.7° |
| C4 | C7 | C8 | H8 | 179.7° | 0.0° |
| C6 | C7 | C4 | C3 | 0.4° | 0.3° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 0.7° | 0.0° |
| C6 | C7 | C4 | H5 | 179.7° | 179.7° |
| C7 | C6 | C5 | H6 | 179.3° | 180.0° |
| C6 | C7 | C8 | H8 | 1.5° | 179.7° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C5 | 0.0° | 0.3° |
| C4 | C3 | C2 | O1 | 179.8° | 180.0° |
| C6 | C5 | C2 | C3 | 0.6° | 0.3° |
| C6 | C5 | C2 | H6 | 180.0° | 180.0° |
| C6 | C5 | C2 | O1 | 179.6° | 180.0° |
| C3 | C2 | C5 | O1 | 179.8° | 179.7° |
| C3 | C2 | O1 | C1 | 12.8° | 180.0° |
| C2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C3 | C2 | C5 | H6 | 179.4° | 179.7° |
| C5 | C2 | O1 | C1 | 167.0° | 0.3° |
| C5 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C5 | C6 | H7 | 179.3° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.2° | 0.0° |
| O1 | C2 | C5 | H6 | 0.4° | 0.1° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C3 | C4 | H5 | 0.5° | 0.1° |
| H6 | C5 | C6 | H7 | 0.7° | 0.0° |
| H8 | C8 | C9 | H9 | 85.5° | 65.0° |
| H8 | C8 | C9 | H10 | 155.0° | 174.9° |
| H8 | C8 | C12 | H16 | 53.4° | 64.9° |
| H8 | C8 | C12 | H17 | 66.5° | 175.0° |
| H9 | C9 | C10 | O2 | 82.5° | 120.0° |
| H10 | C9 | C10 | O2 | 36.9° | 120.0° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H13 | C11 | C10 | O2 | 0.0° | 119.9° |
| H14 | C11 | C10 | O2 | 120.0° | 0.0° |
| H15 | C11 | C10 | O2 | 120.0° | 120.0° |
