KWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 117.1° | 119.8° |
| C11 | C12 | C13 | 121.4° | 120.6° |
| C12 | C11 | H17 | 121.4° | 120.1° |
| C11 | C12 | H18 | 119.3° | 119.7° |
| C11 | C10 | N2 | 129.8° | 133.5° |
| C11 | C10 | C15 | 122.6° | 119.3° |
| C10 | C11 | H17 | 121.5° | 120.1° |
| C12 | C13 | C14 | 121.5° | 120.6° |
| C13 | C12 | H18 | 119.3° | 119.7° |
| C12 | C13 | H22 | 119.2° | 119.7° |
| N2 | C10 | C15 | 107.6° | 107.2° |
| C10 | N2 | C9 | 108.8° | 109.9° |
| C10 | N2 | H21 | 125.6° | 125.0° |
| C10 | C15 | C14 | 118.5° | 119.9° |
| C10 | C15 | C8 | 107.2° | 106.0° |
| N2 | C9 | C8 | 110.9° | 109.9° |
| N2 | C9 | H16 | 124.6° | 125.0° |
| C9 | N2 | H21 | 125.6° | 125.1° |
| C13 | C14 | C15 | 118.9° | 119.8° |
| C14 | C13 | H22 | 119.2° | 119.8° |
| C13 | C14 | H23 | 120.6° | 120.1° |
| C9 | C8 | C15 | 105.5° | 107.0° |
| C9 | C8 | C7 | 127.0° | 126.5° |
| C8 | C9 | H16 | 124.5° | 125.0° |
| C14 | C15 | C8 | 134.3° | 134.0° |
| C15 | C14 | H23 | 120.5° | 120.1° |
| C15 | C8 | C7 | 127.5° | 126.5° |
| C8 | C7 | C6 | 114.0° | 109.5° |
| C8 | C7 | H14 | 108.3° | 109.5° |
| C8 | C7 | H15 | 108.3° | 109.4° |
| C7 | C6 | N1 | 113.1° | 109.5° |
| C7 | C6 | H12 | 108.6° | 109.5° |
| C7 | C6 | H13 | 108.5° | 109.5° |
| C6 | C7 | H14 | 108.3° | 109.5° |
| C6 | C7 | H15 | 108.3° | 109.5° |
| C6 | N1 | C5 | 114.8° | 111.0° |
| N1 | C6 | H12 | 108.5° | 109.5° |
| N1 | C6 | H13 | 108.6° | 109.5° |
| C6 | N1 | H19 | 108.1° | 111.0° |
| N1 | C5 | C4 | 113.2° | 109.5° |
| N1 | C5 | H10 | 108.5° | 109.5° |
| N1 | C5 | H11 | 108.5° | 109.5° |
| C5 | N1 | H19 | 108.1° | 111.0° |
| C5 | C4 | C2 | 115.5° | 109.5° |
| C5 | C4 | H8 | 107.9° | 109.5° |
| C5 | C4 | H9 | 108.0° | 109.4° |
| C4 | C5 | H10 | 108.5° | 109.4° |
| C4 | C5 | H11 | 108.5° | 109.4° |
| C4 | C2 | C3 | 112.0° | 109.5° |
| C4 | C2 | C1 | 110.5° | 109.5° |
| C4 | C2 | H4 | 107.6° | 109.4° |
| C2 | C4 | H8 | 108.0° | 109.5° |
| C2 | C4 | H9 | 107.9° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| C3 | C2 | H4 | 107.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 107.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C5 | H11 | 109.4° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C12 | C11 | C10 | N2 | 179.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.3° |
| C11 | C12 | C13 | C14 | 0.2° | 0.4° |
| C11 | C12 | C13 | H22 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | N2 | C15 | 179.8° | 179.7° |
| C11 | C10 | N2 | C9 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.6° | 0.3° |
| C11 | C10 | C15 | C8 | 179.7° | 179.8° |
| C10 | C11 | C12 | H18 | 179.9° | 180.0° |
| C11 | C10 | N2 | H21 | 0.1° | 0.2° |
| C12 | C13 | C14 | H22 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.5° | 0.4° |
| C13 | C12 | C11 | H17 | 179.9° | 180.0° |
| C12 | C13 | C14 | H23 | 179.5° | 180.0° |
| C10 | N2 | C9 | H21 | 180.0° | 179.8° |
| C10 | N2 | C9 | C8 | 0.2° | 0.0° |
| N2 | C10 | C15 | C14 | 179.6° | 180.0° |
| N2 | C10 | C15 | C8 | 0.4° | 0.4° |
| C10 | N2 | C9 | H16 | 179.8° | 180.0° |
| N2 | C10 | C11 | H17 | 0.1° | 0.0° |
| C15 | C10 | N2 | C9 | 0.1° | 0.3° |
| C10 | C15 | C14 | C13 | 0.7° | 0.1° |
| C10 | C15 | C8 | C9 | 0.5° | 0.4° |
| C10 | C15 | C14 | C8 | 178.9° | 179.4° |
| C10 | C15 | C8 | C7 | 179.2° | 179.9° |
| C15 | C10 | C11 | H17 | 179.7° | 179.7° |
| C15 | C10 | N2 | H21 | 179.9° | 180.0° |
| C10 | C15 | C14 | H23 | 179.3° | 179.7° |
| N2 | C9 | C8 | H16 | 180.0° | 180.0° |
| N2 | C9 | C8 | C15 | 0.5° | 0.2° |
| N2 | C9 | C8 | C7 | 179.3° | 180.0° |
| C13 | C14 | C15 | H23 | 180.0° | 179.6° |
| C13 | C14 | C15 | C8 | 179.6° | 179.3° |
| C14 | C13 | C12 | H18 | 179.8° | 179.7° |
| C9 | C8 | C15 | C14 | 179.5° | 179.9° |
| C9 | C8 | C15 | C7 | 179.7° | 179.7° |
| C9 | C8 | C7 | C6 | 109.0° | 95.0° |
| C9 | C8 | C7 | H14 | 130.3° | 145.0° |
| C9 | C8 | C7 | H15 | 11.7° | 25.0° |
| C8 | C9 | N2 | H21 | 179.8° | 179.8° |
| C14 | C15 | C8 | C7 | 0.2° | 0.4° |
| C15 | C14 | C13 | H22 | 179.5° | 180.0° |
| C15 | C8 | C7 | C6 | 71.3° | 84.7° |
| C15 | C8 | C7 | H14 | 49.4° | 35.3° |
| C15 | C8 | C7 | H15 | 168.0° | 155.3° |
| C15 | C8 | C9 | H16 | 179.6° | 179.7° |
| C8 | C15 | C14 | H23 | 0.4° | 0.3° |
| C8 | C7 | C6 | H14 | 120.7° | 120.0° |
| C8 | C7 | C6 | H15 | 120.7° | 120.0° |
| C8 | C7 | C6 | N1 | 107.4° | 180.0° |
| C8 | C7 | C6 | H12 | 13.1° | 60.0° |
| C8 | C7 | C6 | H13 | 132.0° | 60.0° |
| C8 | C7 | H14 | H15 | 117.9° | 119.9° |
| C7 | C8 | C9 | H16 | 0.7° | 0.0° |
| C7 | C6 | N1 | H12 | 120.6° | 120.0° |
| C7 | C6 | N1 | H13 | 120.5° | 120.0° |
| C7 | C6 | N1 | C5 | 132.3° | 180.0° |
| C7 | C6 | H12 | H13 | 118.3° | 120.0° |
| C6 | C7 | H14 | H15 | 118.0° | 120.0° |
| C7 | C6 | N1 | H19 | 11.5° | 56.1° |
| C6 | N1 | C5 | H19 | 120.8° | 123.9° |
| C6 | N1 | C5 | C4 | 127.6° | 180.0° |
| C6 | N1 | C5 | H10 | 7.0° | 60.0° |
| C6 | N1 | C5 | H11 | 111.9° | 60.0° |
| N1 | C6 | H12 | H13 | 118.4° | 120.0° |
| N1 | C6 | C7 | H14 | 131.9° | 60.0° |
| N1 | C6 | C7 | H15 | 13.3° | 60.0° |
| N1 | C5 | C4 | H10 | 120.6° | 120.0° |
| N1 | C5 | C4 | H11 | 120.5° | 120.0° |
| N1 | C5 | C4 | C2 | 167.7° | 180.0° |
| N1 | C5 | C4 | H8 | 71.4° | 59.9° |
| N1 | C5 | C4 | H9 | 46.8° | 60.0° |
| N1 | C5 | H10 | H11 | 118.3° | 120.0° |
| C5 | N1 | C6 | H12 | 107.2° | 60.0° |
| C5 | N1 | C6 | H13 | 11.7° | 60.0° |
| C5 | C4 | C2 | H8 | 120.9° | 120.1° |
| C5 | C4 | C2 | H9 | 120.9° | 120.0° |
| C5 | C4 | C2 | C3 | 133.3° | 65.0° |
| C5 | C4 | C2 | C1 | 101.8° | 175.0° |
| C5 | C4 | C2 | H4 | 15.4° | 54.9° |
| C5 | C4 | H8 | H9 | 117.3° | 119.9° |
| C4 | C5 | H10 | H11 | 118.3° | 119.9° |
| C4 | C5 | N1 | H19 | 111.6° | 56.1° |
| C4 | C2 | C3 | C1 | 124.4° | 120.0° |
| C4 | C2 | C3 | H4 | 118.0° | 120.0° |
| C4 | C2 | C1 | H4 | 117.2° | 120.0° |
| C4 | C2 | C1 | H1 | 180.0° | 180.0° |
| C4 | C2 | C1 | H2 | 60.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H5 | 180.0° | 60.0° |
| C4 | C2 | C3 | H6 | 60.0° | 60.0° |
| C4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C2 | C4 | H8 | H9 | 117.2° | 120.0° |
| C2 | C4 | C5 | H10 | 47.1° | 60.0° |
| C2 | C4 | C5 | H11 | 71.8° | 60.0° |
| C3 | C2 | C1 | H4 | 117.6° | 120.0° |
| C3 | C2 | C1 | H1 | 54.8° | 60.0° |
| C3 | C2 | C1 | H2 | 174.8° | 180.0° |
| C3 | C2 | C1 | H3 | 65.2° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 119.9° |
| C3 | C2 | C4 | H8 | 105.8° | 55.1° |
| C3 | C2 | C4 | H9 | 12.4° | 175.0° |
| 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 | H5 | 55.6° | 60.0° |
| C1 | C2 | C3 | H6 | 64.4° | 180.0° |
| C1 | C2 | C3 | H7 | 175.6° | 60.1° |
| C1 | C2 | C4 | H8 | 19.0° | 64.9° |
| C1 | C2 | C4 | H9 | 137.3° | 55.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 62.8° | 60.0° |
| H2 | C1 | C2 | H4 | 57.2° | 60.0° |
| H3 | C1 | C2 | H4 | 177.2° | 180.0° |
| H4 | C2 | C3 | H5 | 62.0° | 180.0° |
| H4 | C2 | C3 | H6 | 178.0° | 59.9° |
| H4 | C2 | C3 | H7 | 58.0° | 60.0° |
| H4 | C2 | C4 | H8 | 136.2° | 175.0° |
| H4 | C2 | C4 | H9 | 105.5° | 65.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.1° |
| H8 | C4 | C5 | H10 | 168.0° | 179.9° |
| H8 | C4 | C5 | H11 | 49.1° | 60.1° |
| H9 | C4 | C5 | H10 | 73.8° | 60.0° |
| H9 | C4 | C5 | H11 | 167.3° | 180.0° |
| H10 | C5 | N1 | H19 | 127.8° | 63.9° |
| H11 | C5 | N1 | H19 | 8.9° | 176.1° |
| H12 | C6 | C7 | H14 | 107.5° | 60.0° |
| H12 | C6 | C7 | H15 | 133.8° | 180.0° |
| H12 | C6 | N1 | H19 | 132.0° | 176.1° |
| H13 | C6 | C7 | H14 | 11.4° | 180.0° |
| H13 | C6 | C7 | H15 | 107.3° | 59.9° |
| H13 | C6 | N1 | H19 | 109.1° | 63.9° |
| H16 | C9 | N2 | H21 | 0.2° | 0.2° |
| H17 | C11 | C12 | H18 | 0.0° | 0.1° |
| H18 | C12 | C13 | H22 | 0.2° | 0.0° |
| H22 | C13 | C14 | H23 | 0.5° | 0.3° |
