H2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C1 | sing | 1.74Å | 1.73Å | |
| O2 | C10 | doub | 1.22Å | 1.23Å | |
| C16 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.38Å | |
| C10 | N3 | sing | 1.35Å | 1.38Å | |
| N2 | C9 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| N3 | C11 | sing | 1.39Å | 1.41Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.38Å | |
| C11 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C5 | sing | 1.43Å | 1.45Å | |
| C14 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| N4 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C15 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.55Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C5 | C8 | sing | 1.54Å | 1.55Å | |
| C15 | N6 | trip | 1.14Å | 1.14Å | |
| C7 | N1 | sing | 1.49Å | 1.47Å | |
| C8 | N1 | sing | 1.48Å | 1.47Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | C16 | 119.1° | 119.9° |
| CL | C1 | C2 | 119.2° | 119.9° |
| O2 | C10 | N2 | 123.1° | 120.0° |
| O2 | C10 | N3 | 121.9° | 120.0° |
| C1 | C16 | C9 | 119.5° | 119.9° |
| C16 | C1 | C2 | 121.6° | 120.1° |
| C1 | C16 | H15 | 120.3° | 120.0° |
| C16 | C9 | N2 | 123.7° | 120.0° |
| C16 | C9 | C4 | 118.8° | 119.9° |
| C9 | C16 | H15 | 120.2° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.2° |
| C1 | C2 | H1 | 120.2° | 119.9° |
| N2 | C10 | N3 | 115.0° | 120.0° |
| C10 | N2 | C9 | 127.5° | 120.0° |
| C10 | N2 | H11 | 116.3° | 119.9° |
| C10 | N3 | C11 | 135.5° | 120.0° |
| C10 | N3 | H12 | 112.3° | 120.1° |
| N2 | C9 | C4 | 117.2° | 120.1° |
| C9 | N2 | H11 | 116.3° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C3 | C2 | H1 | 120.1° | 119.9° |
| C9 | C4 | C3 | 120.3° | 119.9° |
| C9 | C4 | O1 | 116.7° | 120.1° |
| N3 | C11 | N5 | 111.1° | 120.0° |
| N3 | C11 | C12 | 127.4° | 119.9° |
| C11 | N3 | H12 | 112.2° | 120.0° |
| C3 | C4 | O1 | 123.0° | 120.0° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C4 | O1 | C5 | 117.7° | 117.0° |
| N5 | C11 | C12 | 121.5° | 120.1° |
| C11 | N5 | C14 | 117.5° | 120.0° |
| C11 | C12 | N4 | 121.5° | 120.0° |
| C11 | C12 | H13 | 119.3° | 120.0° |
| N5 | C14 | C13 | 120.7° | 120.0° |
| N5 | C14 | H14 | 119.7° | 120.0° |
| C12 | N4 | C13 | 117.6° | 120.0° |
| N4 | C12 | H13 | 119.3° | 120.0° |
| O1 | C5 | C6 | 107.4° | 110.3° |
| O1 | C5 | C8 | 109.1° | 110.3° |
| O1 | C5 | H3 | 112.2° | 110.3° |
| C14 | C13 | N4 | 121.2° | 120.0° |
| C14 | C13 | C15 | 122.7° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| N4 | C13 | C15 | 116.1° | 120.0° |
| C13 | C15 | N6 | 176.1° | 179.9° |
| C5 | C6 | C7 | 105.6° | 102.9° |
| C6 | C5 | C8 | 106.1° | 105.1° |
| C6 | C5 | H3 | 111.1° | 110.4° |
| C5 | C6 | H4 | 110.5° | 110.7° |
| C5 | C6 | H5 | 110.4° | 110.7° |
| C6 | C7 | N1 | 105.0° | 103.2° |
| C6 | C7 | H6 | 110.5° | 110.7° |
| C6 | C7 | H7 | 110.6° | 110.8° |
| C7 | C6 | H4 | 110.4° | 110.7° |
| C7 | C6 | H5 | 110.4° | 110.7° |
| C5 | C8 | N1 | 104.1° | 107.0° |
| C8 | C5 | H3 | 110.6° | 110.3° |
| C5 | C8 | H9 | 110.8° | 109.9° |
| C5 | C8 | H10 | 110.8° | 109.9° |
| C7 | N1 | C8 | 107.1° | 105.8° |
| C7 | N1 | H8 | 110.1° | 111.0° |
| N1 | C7 | H6 | 110.6° | 110.7° |
| N1 | C7 | H7 | 110.6° | 110.7° |
| N1 | C8 | H9 | 110.8° | 109.9° |
| N1 | C8 | H10 | 110.8° | 109.9° |
| C8 | N1 | H8 | 110.1° | 111.0° |
| H9 | C8 | H10 | 109.5° | 110.1° |
| H6 | C7 | H7 | 109.5° | 110.5° |
| H4 | C6 | H5 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | C16 | C2 | 179.2° | 180.0° |
| CL | C1 | C16 | C9 | 178.0° | 180.0° |
| CL | C1 | C2 | C3 | 178.3° | 179.8° |
| CL | C1 | C16 | H15 | 2.0° | 0.0° |
| CL | C1 | C2 | H1 | 1.6° | 0.0° |
| O2 | C10 | N2 | N3 | 179.6° | 179.9° |
| O2 | C10 | N2 | C9 | 25.0° | 5.7° |
| O2 | C10 | N3 | C11 | 178.5° | 5.0° |
| O2 | C10 | N3 | H12 | 1.6° | 175.1° |
| O2 | C10 | N2 | H11 | 155.0° | 174.2° |
| C1 | C16 | C9 | H15 | 180.0° | 180.0° |
| C1 | C16 | C9 | N2 | 172.9° | 180.0° |
| C16 | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | C16 | C9 | C4 | 0.3° | 0.3° |
| C16 | C1 | C2 | H1 | 179.2° | 180.0° |
| C9 | C16 | C1 | C2 | 1.1° | 0.0° |
| C16 | C9 | N2 | C10 | 25.3° | 20.6° |
| C16 | C9 | N2 | C4 | 173.3° | 179.7° |
| C16 | C9 | C4 | C3 | 2.1° | 0.3° |
| C16 | C9 | C4 | O1 | 176.8° | 179.7° |
| C16 | C9 | N2 | H11 | 154.7° | 159.5° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.2° |
| C2 | C1 | C16 | H15 | 178.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.0° | 179.8° |
| C10 | N2 | C9 | H11 | 180.0° | 179.9° |
| C10 | N2 | C9 | C4 | 161.4° | 159.7° |
| N2 | C10 | N3 | C11 | 1.9° | 175.1° |
| N2 | C10 | N3 | H12 | 178.0° | 4.8° |
| N3 | C10 | N2 | C9 | 155.4° | 174.1° |
| C10 | N3 | C11 | H12 | 180.0° | 180.0° |
| C10 | N3 | C11 | N5 | 175.8° | 5.2° |
| C10 | N3 | C11 | C12 | 3.8° | 174.6° |
| N3 | C10 | N2 | H11 | 24.6° | 6.0° |
| N2 | C9 | C4 | C3 | 171.5° | 180.0° |
| N2 | C9 | C4 | O1 | 9.5° | 0.0° |
| N2 | C9 | C16 | H15 | 7.1° | 0.0° |
| C2 | C3 | C4 | C9 | 2.5° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 176.4° | 180.0° |
| C9 | C4 | C3 | O1 | 178.9° | 180.0° |
| C9 | C4 | O1 | C5 | 150.0° | 178.5° |
| C4 | C9 | N2 | H11 | 18.6° | 20.2° |
| C4 | C9 | C16 | H15 | 179.7° | 179.7° |
| C9 | C4 | C3 | H2 | 177.6° | 180.0° |
| N3 | C11 | N5 | C12 | 179.6° | 179.8° |
| N3 | C11 | N5 | C14 | 178.2° | 180.0° |
| N3 | C11 | C12 | N4 | 178.0° | 180.0° |
| N3 | C11 | C12 | H13 | 2.0° | 0.0° |
| C3 | C4 | O1 | C5 | 28.9° | 1.5° |
| C4 | C3 | C2 | H1 | 179.0° | 179.9° |
| C4 | O1 | C5 | C6 | 101.8° | 160.7° |
| C4 | O1 | C5 | C8 | 143.6° | 83.6° |
| O1 | C4 | C3 | H2 | 3.6° | 0.0° |
| C4 | O1 | C5 | H3 | 20.6° | 38.6° |
| N5 | C11 | C12 | N4 | 2.4° | 0.3° |
| C11 | N5 | C14 | C13 | 0.7° | 0.1° |
| N5 | C11 | C12 | H13 | 177.6° | 179.7° |
| C11 | N5 | C14 | H14 | 179.3° | 180.0° |
| N5 | C11 | N3 | H12 | 4.3° | 174.9° |
| C12 | C11 | N5 | C14 | 2.2° | 0.3° |
| C11 | C12 | N4 | H13 | 180.0° | 180.0° |
| C11 | C12 | N4 | C13 | 1.0° | 0.0° |
| C12 | C11 | N3 | H12 | 176.1° | 5.4° |
| N5 | C14 | C13 | H14 | 180.0° | 180.0° |
| N5 | C14 | C13 | N4 | 0.6° | 0.2° |
| N5 | C14 | C13 | C15 | 175.7° | 180.0° |
| C12 | N4 | C13 | C14 | 0.4° | 0.2° |
| C12 | N4 | C13 | C15 | 176.2° | 180.0° |
| O1 | C5 | C6 | C8 | 116.5° | 118.9° |
| O1 | C5 | C6 | H3 | 123.1° | 122.1° |
| O1 | C5 | C6 | C7 | 118.0° | 140.9° |
| O1 | C5 | C8 | H3 | 123.9° | 122.1° |
| O1 | C5 | C8 | N1 | 96.3° | 117.7° |
| O1 | C5 | C8 | H9 | 144.6° | 123.0° |
| O1 | C5 | C8 | H10 | 22.9° | 1.6° |
| O1 | C5 | C6 | H4 | 1.4° | 22.5° |
| O1 | C5 | C6 | H5 | 122.6° | 100.8° |
| C14 | C13 | N4 | C15 | 176.6° | 179.8° |
| C14 | C13 | C15 | N6 | 159.8° | 98.9° |
| N4 | C13 | C15 | N6 | 16.7° | 80.9° |
| C13 | N4 | C12 | H13 | 179.0° | 180.0° |
| N4 | C13 | C14 | H14 | 179.4° | 179.8° |
| C15 | C13 | C14 | H14 | 4.3° | 0.0° |
| C5 | C6 | C7 | H4 | 119.4° | 118.4° |
| C5 | C6 | C7 | H5 | 119.4° | 118.4° |
| C6 | C5 | C8 | H3 | 120.7° | 119.0° |
| C5 | C6 | C7 | N1 | 21.6° | 37.4° |
| C6 | C5 | C8 | N1 | 19.2° | 1.2° |
| C6 | C5 | C8 | H9 | 100.0° | 118.1° |
| C6 | C5 | C8 | H10 | 138.3° | 120.5° |
| C5 | C6 | C7 | H6 | 140.9° | 81.0° |
| C5 | C6 | C7 | H7 | 97.7° | 155.9° |
| C5 | C6 | H4 | H5 | 121.8° | 123.3° |
| C7 | C6 | C5 | C8 | 1.4° | 22.0° |
| C6 | C7 | N1 | H6 | 119.3° | 118.5° |
| C6 | C7 | N1 | H7 | 119.3° | 118.6° |
| C6 | C7 | N1 | C8 | 35.0° | 39.2° |
| C7 | C6 | C5 | H3 | 118.9° | 97.0° |
| C6 | C7 | N1 | H8 | 84.6° | 81.3° |
| C6 | C7 | H6 | H7 | 122.0° | 123.2° |
| C7 | C6 | H4 | H5 | 121.8° | 123.2° |
| C5 | C8 | N1 | C7 | 33.7° | 25.3° |
| C5 | C8 | N1 | H9 | 119.1° | 119.3° |
| C5 | C8 | N1 | H10 | 119.2° | 119.4° |
| C5 | C8 | H9 | H10 | 122.5° | 121.2° |
| C5 | C8 | N1 | H8 | 85.9° | 95.2° |
| C8 | C5 | C6 | H4 | 118.0° | 96.4° |
| C8 | C5 | C6 | H5 | 120.8° | 140.3° |
| C7 | N1 | C8 | H8 | 119.6° | 120.5° |
| C7 | N1 | C8 | H9 | 85.5° | 94.0° |
| C7 | N1 | C8 | H10 | 152.8° | 144.7° |
| N1 | C7 | H6 | H7 | 122.1° | 123.0° |
| N1 | C7 | C6 | H4 | 97.8° | 81.0° |
| N1 | C7 | C6 | H5 | 141.0° | 155.8° |
| N1 | C8 | C5 | H3 | 139.8° | 120.2° |
| N1 | C8 | H9 | H10 | 122.5° | 121.2° |
| C8 | N1 | C7 | H6 | 154.3° | 79.3° |
| C8 | N1 | C7 | H7 | 84.3° | 157.8° |
| H2 | C3 | C2 | H1 | 1.0° | 0.0° |
| H3 | C5 | C8 | H9 | 20.7° | 0.9° |
| H3 | C5 | C8 | H10 | 101.0° | 120.5° |
| H3 | C5 | C6 | H4 | 121.7° | 144.6° |
| H3 | C5 | C6 | H5 | 0.5° | 21.3° |
| H9 | C8 | N1 | H8 | 154.9° | 145.5° |
| H10 | C8 | N1 | H8 | 33.2° | 24.1° |
| H8 | N1 | C7 | H6 | 34.7° | 160.2° |
| H8 | N1 | C7 | H7 | 156.1° | 37.3° |
| H6 | C7 | C6 | H4 | 21.5° | 160.6° |
| H6 | C7 | C6 | H5 | 99.7° | 37.3° |
| H7 | C7 | C6 | H4 | 142.9° | 37.6° |
| H7 | C7 | C6 | H5 | 21.7° | 85.7° |
