H3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C9 | sing | 1.89Å | 1.90Å | |
| O2 | C12 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.38Å | |
| C12 | N2 | sing | 1.35Å | 1.38Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C13 | sing | 1.39Å | 1.40Å | |
| C11 | N2 | sing | 1.40Å | 1.44Å | |
| C11 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C14 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N4 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C17 | sing | 1.43Å | 1.42Å | |
| C5 | C1 | sing | 1.53Å | 1.51Å | |
| C17 | N6 | trip | 1.14Å | 1.14Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C9 | C10 | 118.9° | 119.9° |
| BR | C9 | C8 | 119.2° | 119.9° |
| O2 | C12 | N3 | 121.6° | 120.0° |
| O2 | C12 | N2 | 123.6° | 120.0° |
| C10 | C9 | C8 | 121.9° | 120.2° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | H13 | 120.3° | 120.1° |
| C9 | C8 | C7 | 119.1° | 120.2° |
| C9 | C8 | H12 | 120.4° | 119.9° |
| C10 | C11 | N2 | 121.2° | 120.1° |
| C10 | C11 | C6 | 119.1° | 119.8° |
| C11 | C10 | H13 | 120.3° | 120.0° |
| N3 | C12 | N2 | 114.8° | 120.0° |
| C12 | N3 | C13 | 133.0° | 120.0° |
| C12 | N3 | H15 | 113.5° | 120.0° |
| C12 | N2 | C11 | 127.1° | 120.0° |
| C12 | N2 | H14 | 116.4° | 119.9° |
| C8 | C7 | C6 | 121.0° | 120.0° |
| C7 | C8 | H12 | 120.4° | 119.9° |
| C8 | C7 | H11 | 119.5° | 120.0° |
| N3 | C13 | C14 | 119.8° | 120.0° |
| N3 | C13 | N5 | 119.3° | 120.0° |
| C13 | N3 | H15 | 113.5° | 120.0° |
| N2 | C11 | C6 | 119.7° | 120.1° |
| C11 | N2 | H14 | 116.5° | 120.1° |
| C11 | C6 | C7 | 119.4° | 119.8° |
| C11 | C6 | N1 | 122.2° | 120.1° |
| C7 | C6 | N1 | 118.2° | 120.1° |
| C6 | C7 | H11 | 119.5° | 120.0° |
| C6 | N1 | C4 | 116.6° | 111.0° |
| C6 | N1 | C5 | 119.3° | 111.0° |
| C14 | C13 | N5 | 121.0° | 120.0° |
| C13 | C14 | N4 | 122.1° | 120.0° |
| C13 | C14 | H16 | 118.9° | 119.9° |
| C13 | N5 | C16 | 117.9° | 120.0° |
| N1 | C4 | C3 | 114.0° | 109.5° |
| C4 | N1 | C5 | 123.6° | 111.2° |
| N1 | C4 | H7 | 108.3° | 109.5° |
| N1 | C4 | H8 | 108.3° | 109.4° |
| C4 | C3 | C2 | 111.3° | 109.3° |
| C3 | C4 | H7 | 108.3° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.4° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C14 | N4 | C15 | 116.9° | 120.0° |
| N4 | C14 | H16 | 118.9° | 120.0° |
| N5 | C16 | C15 | 120.6° | 120.0° |
| N5 | C16 | H17 | 119.7° | 120.0° |
| N1 | C5 | C1 | 116.8° | 109.5° |
| N1 | C5 | H10 | 107.6° | 109.4° |
| N1 | C5 | H9 | 107.6° | 109.5° |
| C3 | C2 | C1 | 110.9° | 109.1° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| N4 | C15 | C16 | 121.4° | 119.9° |
| N4 | C15 | C17 | 117.7° | 120.0° |
| C16 | C15 | C17 | 120.8° | 120.1° |
| C15 | C16 | H17 | 119.7° | 120.0° |
| C15 | C17 | N6 | 179.0° | 180.0° |
| C5 | C1 | C2 | 114.0° | 109.3° |
| C5 | C1 | O1 | 108.9° | 109.5° |
| C1 | C5 | H10 | 107.6° | 109.5° |
| C1 | C5 | H9 | 107.6° | 109.5° |
| C5 | C1 | H1 | 107.2° | 109.5° |
| C2 | C1 | O1 | 111.0° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C2 | C1 | H1 | 107.3° | 109.5° |
| O1 | C1 | H1 | 108.3° | 109.6° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.6° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H10 | C5 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C9 | C10 | C8 | 179.2° | 180.0° |
| BR | C9 | C10 | C11 | 179.1° | 180.0° |
| BR | C9 | C8 | C7 | 179.5° | 180.0° |
| BR | C9 | C10 | H13 | 0.9° | 0.1° |
| BR | C9 | C8 | H12 | 0.5° | 0.1° |
| O2 | C12 | N3 | N2 | 179.1° | 179.9° |
| O2 | C12 | N3 | C13 | 175.6° | 5.1° |
| O2 | C12 | N2 | C11 | 5.9° | 5.5° |
| O2 | C12 | N3 | H15 | 4.5° | 174.9° |
| O2 | C12 | N2 | H14 | 174.1° | 174.4° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | N2 | 177.5° | 179.9° |
| C9 | C10 | C11 | C6 | 1.2° | 0.3° |
| C10 | C9 | C8 | H12 | 179.7° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.2° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| C9 | C8 | C7 | H11 | 179.5° | 180.0° |
| C10 | C11 | N2 | C12 | 4.8° | 24.9° |
| C10 | C11 | N2 | C6 | 178.7° | 179.6° |
| C10 | C11 | C6 | C7 | 2.0° | 0.6° |
| C10 | C11 | C6 | N1 | 173.0° | 179.7° |
| C10 | C11 | N2 | H14 | 175.2° | 155.2° |
| C12 | N3 | C13 | H15 | 180.0° | 180.0° |
| N3 | C12 | N2 | C11 | 173.2° | 174.4° |
| C12 | N3 | C13 | C14 | 170.4° | 175.0° |
| C12 | N3 | C13 | N5 | 9.1° | 4.8° |
| N3 | C12 | N2 | H14 | 6.9° | 5.7° |
| N2 | C12 | N3 | C13 | 5.4° | 175.0° |
| C12 | N2 | C11 | H14 | 180.0° | 179.9° |
| C12 | N2 | C11 | C6 | 173.9° | 155.5° |
| N2 | C12 | N3 | H15 | 174.6° | 5.0° |
| C8 | C7 | C6 | C11 | 1.6° | 0.5° |
| C8 | C7 | C6 | H11 | 180.0° | 179.8° |
| C8 | C7 | C6 | N1 | 173.5° | 179.8° |
| N3 | C13 | C14 | N5 | 179.4° | 179.8° |
| N3 | C13 | C14 | N4 | 179.2° | 180.0° |
| N3 | C13 | N5 | C16 | 179.3° | 180.0° |
| N3 | C13 | C14 | H16 | 0.8° | 0.1° |
| N2 | C11 | C6 | C7 | 176.8° | 179.8° |
| N2 | C11 | C6 | N1 | 8.3° | 0.1° |
| N2 | C11 | C10 | H13 | 2.5° | 0.1° |
| C11 | C6 | C7 | N1 | 175.1° | 179.7° |
| C11 | C6 | N1 | C4 | 108.9° | 115.7° |
| C11 | C6 | N1 | C5 | 79.1° | 120.0° |
| C6 | C11 | N2 | H14 | 6.1° | 24.4° |
| C6 | C11 | C10 | H13 | 178.8° | 179.8° |
| C11 | C6 | C7 | H11 | 178.4° | 179.7° |
| C7 | C6 | N1 | C4 | 76.1° | 64.0° |
| C7 | C6 | N1 | C5 | 95.9° | 60.3° |
| C6 | C7 | C8 | H12 | 179.5° | 179.8° |
| C6 | N1 | C4 | C5 | 171.6° | 124.2° |
| C6 | N1 | C4 | C3 | 167.8° | 174.2° |
| C6 | N1 | C5 | C1 | 175.7° | 174.1° |
| N1 | C6 | C7 | H11 | 6.5° | 0.0° |
| C6 | N1 | C4 | H7 | 47.1° | 54.1° |
| C6 | N1 | C4 | H8 | 71.5° | 65.8° |
| C6 | N1 | C5 | H10 | 63.2° | 65.8° |
| C6 | N1 | C5 | H9 | 54.6° | 54.1° |
| C13 | C14 | N4 | H16 | 180.0° | 179.9° |
| C14 | C13 | N5 | C16 | 1.3° | 0.3° |
| C13 | C14 | N4 | C15 | 1.8° | 0.1° |
| C14 | C13 | N3 | H15 | 9.6° | 5.0° |
| N5 | C13 | C14 | N4 | 0.2° | 0.2° |
| C13 | N5 | C16 | C15 | 1.2° | 0.0° |
| N5 | C13 | C14 | H16 | 179.8° | 179.7° |
| C13 | N5 | C16 | H17 | 178.8° | 180.0° |
| N5 | C13 | N3 | H15 | 170.9° | 175.2° |
| N1 | C4 | C3 | H7 | 120.6° | 120.1° |
| N1 | C4 | C3 | H8 | 120.7° | 120.0° |
| N1 | C4 | C3 | C2 | 43.1° | 59.1° |
| C4 | N1 | C5 | C1 | 12.9° | 61.7° |
| N1 | C4 | H7 | H8 | 117.9° | 119.9° |
| N1 | C4 | C3 | H6 | 77.1° | 60.8° |
| N1 | C4 | C3 | H5 | 163.4° | 179.1° |
| C4 | N1 | C5 | H10 | 108.2° | 58.3° |
| C4 | N1 | C5 | H9 | 133.9° | 178.2° |
| C3 | C4 | N1 | C5 | 20.6° | 61.7° |
| C4 | C3 | C2 | H6 | 120.3° | 119.9° |
| C4 | C3 | C2 | H5 | 120.3° | 119.9° |
| C4 | C3 | C2 | C1 | 59.7° | 57.7° |
| C3 | C4 | H7 | H8 | 117.9° | 120.0° |
| C4 | C3 | H6 | H5 | 119.2° | 120.1° |
| C4 | C3 | C2 | H4 | 179.9° | 177.5° |
| C4 | C3 | C2 | H3 | 60.5° | 62.2° |
| C14 | N4 | C15 | C16 | 1.8° | 0.4° |
| C14 | N4 | C15 | C17 | 174.6° | 180.0° |
| N5 | C16 | C15 | N4 | 0.4° | 0.3° |
| N5 | C16 | C15 | H17 | 180.0° | 179.9° |
| N5 | C16 | C15 | C17 | 176.0° | 180.0° |
| N1 | C5 | C1 | H10 | 121.1° | 120.0° |
| N1 | C5 | C1 | H9 | 121.0° | 120.0° |
| N1 | C5 | C1 | C2 | 28.3° | 59.2° |
| N1 | C5 | C1 | O1 | 152.8° | 179.1° |
| C5 | N1 | C4 | H7 | 141.2° | 178.3° |
| C5 | N1 | C4 | H8 | 100.1° | 58.3° |
| N1 | C5 | H10 | H9 | 116.6° | 119.9° |
| N1 | C5 | C1 | H1 | 90.2° | 60.8° |
| C3 | C2 | C1 | C5 | 52.0° | 57.7° |
| C3 | C2 | C1 | H4 | 120.2° | 119.9° |
| C3 | C2 | C1 | H3 | 120.2° | 119.9° |
| C3 | C2 | C1 | O1 | 175.4° | 177.6° |
| C2 | C3 | C4 | H7 | 163.8° | 179.2° |
| C2 | C3 | C4 | H8 | 77.6° | 60.8° |
| C2 | C3 | H6 | H5 | 119.1° | 120.1° |
| C3 | C2 | H4 | H3 | 119.3° | 120.2° |
| C3 | C2 | C1 | H1 | 66.5° | 62.3° |
| N4 | C15 | C16 | C17 | 176.4° | 179.7° |
| N4 | C15 | C17 | N6 | 91.5° | 68.9° |
| C15 | N4 | C14 | H16 | 178.2° | 180.0° |
| N4 | C15 | C16 | H17 | 179.6° | 179.7° |
| C16 | C15 | C17 | N6 | 85.0° | 110.8° |
| C17 | C15 | C16 | H17 | 4.0° | 0.1° |
| C5 | C1 | C2 | O1 | 123.3° | 119.9° |
| C5 | C1 | C2 | H1 | 118.5° | 120.0° |
| C5 | C1 | O1 | H1 | 116.2° | 120.2° |
| C5 | C1 | C2 | H4 | 172.2° | 177.6° |
| C5 | C1 | C2 | H3 | 68.2° | 62.2° |
| C1 | C5 | H10 | H9 | 116.7° | 120.0° |
| C5 | C1 | O1 | H2 | 180.0° | 179.8° |
| C2 | C1 | O1 | H1 | 117.5° | 120.1° |
| C1 | C2 | C3 | H6 | 60.6° | 62.3° |
| C1 | C2 | C3 | H5 | 180.0° | 177.6° |
| C1 | C2 | H4 | H3 | 119.4° | 120.2° |
| C2 | C1 | C5 | H10 | 92.7° | 60.8° |
| C2 | C1 | C5 | H9 | 149.4° | 179.2° |
| C2 | C1 | O1 | H2 | 53.8° | 60.0° |
| O1 | C1 | C2 | H4 | 64.4° | 62.5° |
| O1 | C1 | C2 | H3 | 55.2° | 57.7° |
| O1 | C1 | C5 | H10 | 31.8° | 59.1° |
| O1 | C1 | C5 | H9 | 86.1° | 60.9° |
| H12 | C8 | C7 | H11 | 0.5° | 0.0° |
| H7 | C4 | C3 | H6 | 43.5° | 59.3° |
| H7 | C4 | C3 | H5 | 76.0° | 60.9° |
| H8 | C4 | C3 | H6 | 162.2° | 179.2° |
| H8 | C4 | C3 | H5 | 42.7° | 59.1° |
| H6 | C3 | C2 | H4 | 59.6° | 57.6° |
| H6 | C3 | C2 | H3 | 179.2° | 177.9° |
| H5 | C3 | C2 | H4 | 59.8° | 62.5° |
| H5 | C3 | C2 | H3 | 59.8° | 57.7° |
| H4 | C2 | C1 | H1 | 53.7° | 57.6° |
| H3 | C2 | C1 | H1 | 173.3° | 177.8° |
| H10 | C5 | C1 | H1 | 148.7° | 179.2° |
| H9 | C5 | C1 | H1 | 30.8° | 59.3° |
| H1 | C1 | O1 | H2 | 63.8° | 60.0° |
