A1H4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.31Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.35Å | |
| C7 | C8 | sing | 1.52Å | 1.38Å | |
| C6 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.24Å | |
| C8 | C11 | sing | 1.47Å | 1.47Å | |
| C8 | N9 | doub | 1.30Å | 1.38Å | |
| C10 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N9 | sing | 1.35Å | 1.36Å | |
| C2 | N1 | sing | 1.39Å | 1.35Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| N13 | C14 | sing | 1.40Å | 1.42Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.08Å | 1.08Å | |
| C3 | H24 | sing | 1.08Å | 1.08Å | |
| N13 | H27 | sing | 0.97Å | 1.00Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N5 | C6 | 118.7° | 121.9° |
| N5 | C4 | C3 | 122.9° | 121.1° |
| N5 | C4 | H25 | 118.6° | 119.5° |
| N5 | C6 | C7 | 130.7° | 133.6° |
| N5 | C6 | C10 | 121.5° | 121.5° |
| C4 | C3 | C2 | 119.8° | 119.5° |
| C3 | C4 | H25 | 118.5° | 119.4° |
| C4 | C3 | H24 | 120.1° | 120.2° |
| C6 | C7 | C8 | 109.0° | 103.1° |
| C7 | C6 | C10 | 107.8° | 105.0° |
| C6 | C7 | H26 | 109.6° | 110.7° |
| C6 | C7 | H1 | 109.6° | 110.7° |
| C7 | C8 | C11 | 130.7° | 126.3° |
| C7 | C8 | N9 | 106.7° | 107.4° |
| C8 | C7 | H26 | 109.6° | 110.7° |
| C8 | C7 | H1 | 109.6° | 110.7° |
| C6 | C10 | C2 | 120.0° | 118.0° |
| C6 | C10 | N9 | 107.6° | 110.4° |
| C3 | C2 | C10 | 117.2° | 118.1° |
| C3 | C2 | N1 | 120.6° | 120.9° |
| C2 | C3 | H24 | 120.1° | 120.2° |
| O12 | C11 | C8 | 120.2° | 120.0° |
| O12 | C11 | N13 | 122.2° | 120.0° |
| C11 | C8 | N9 | 122.5° | 126.3° |
| C8 | C11 | N13 | 117.6° | 120.0° |
| C8 | N9 | C10 | 108.9° | 114.1° |
| C2 | C10 | N9 | 132.4° | 131.6° |
| C10 | C2 | N1 | 122.2° | 121.0° |
| C2 | N1 | H23 | 109.5° | 120.0° |
| C2 | N1 | H22 | 109.5° | 120.0° |
| C11 | N13 | C14 | 129.9° | 120.0° |
| C11 | N13 | H27 | 115.0° | 120.0° |
| N13 | C14 | C19 | 124.2° | 120.5° |
| N13 | C14 | C15 | 117.6° | 120.5° |
| C14 | N13 | H27 | 115.0° | 120.0° |
| C14 | C19 | N18 | 122.3° | 120.6° |
| C19 | C14 | C15 | 118.1° | 119.0° |
| C14 | C19 | H31 | 118.9° | 119.7° |
| C19 | N18 | C17 | 118.5° | 121.8° |
| N18 | C19 | H31 | 118.8° | 119.6° |
| C14 | C15 | C16 | 119.5° | 118.4° |
| C14 | C15 | H28 | 120.2° | 120.8° |
| N18 | C17 | C16 | 122.6° | 120.9° |
| N18 | C17 | H30 | 118.7° | 119.5° |
| C15 | C16 | C17 | 118.9° | 119.2° |
| C16 | C15 | H28 | 120.3° | 120.8° |
| C15 | C16 | H29 | 120.5° | 120.4° |
| C17 | C16 | H29 | 120.6° | 120.3° |
| C16 | C17 | H30 | 118.7° | 119.6° |
| H23 | N1 | H22 | 109.5° | 120.0° |
| H26 | C7 | H1 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C3 | H25 | 180.0° | 179.8° |
| C4 | N5 | C6 | C7 | 178.8° | 179.7° |
| C4 | N5 | C6 | C10 | 1.6° | 0.1° |
| N5 | C4 | C3 | C2 | 2.4° | 0.2° |
| N5 | C4 | C3 | H24 | 177.6° | 179.8° |
| C6 | N5 | C4 | C3 | 1.0° | 0.1° |
| N5 | C6 | C7 | C10 | 177.5° | 179.7° |
| N5 | C6 | C7 | C8 | 179.2° | 179.7° |
| N5 | C6 | C10 | C2 | 2.6° | 0.2° |
| N5 | C6 | C10 | N9 | 178.9° | 179.7° |
| C6 | N5 | C4 | H25 | 179.1° | 179.7° |
| N5 | C6 | C7 | H26 | 60.9° | 61.3° |
| N5 | C6 | C7 | H1 | 59.2° | 61.8° |
| C4 | C3 | C2 | H24 | 180.0° | 180.0° |
| C4 | C3 | C2 | C10 | 1.3° | 0.5° |
| C4 | C3 | C2 | N1 | 178.2° | 180.0° |
| C6 | C7 | C8 | H26 | 119.9° | 118.4° |
| C6 | C7 | C8 | H1 | 119.9° | 118.5° |
| C6 | C7 | C8 | C11 | 177.2° | 180.0° |
| C6 | C7 | C8 | N9 | 1.5° | 0.0° |
| C7 | C6 | C10 | C2 | 179.6° | 180.0° |
| C7 | C6 | C10 | N9 | 1.1° | 0.0° |
| C6 | C7 | H26 | H1 | 120.2° | 123.2° |
| C8 | C7 | C6 | C10 | 1.6° | 0.0° |
| C7 | C8 | C11 | O12 | 0.2° | 0.0° |
| C7 | C8 | C11 | N9 | 175.1° | 180.0° |
| C7 | C8 | N9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C11 | N13 | 179.2° | 180.0° |
| C8 | C7 | H26 | H1 | 120.2° | 123.1° |
| C6 | C10 | C2 | C3 | 1.1° | 0.5° |
| C6 | C10 | N9 | C8 | 0.1° | 0.0° |
| C6 | C10 | C2 | N9 | 178.1° | 180.0° |
| C6 | C10 | C2 | N1 | 179.5° | 180.0° |
| C10 | C6 | C7 | H26 | 121.6° | 118.4° |
| C10 | C6 | C7 | H1 | 118.3° | 118.4° |
| C3 | C2 | C10 | N1 | 179.4° | 179.5° |
| C3 | C2 | C10 | N9 | 179.2° | 179.5° |
| C3 | C2 | N1 | H23 | 180.0° | 179.5° |
| C3 | C2 | N1 | H22 | 60.0° | 0.7° |
| C2 | C3 | C4 | H25 | 177.6° | 180.0° |
| O12 | C11 | C8 | N13 | 179.4° | 180.0° |
| O12 | C11 | C8 | N9 | 175.3° | 180.0° |
| O12 | C11 | N13 | C14 | 7.9° | 4.7° |
| O12 | C11 | N13 | H27 | 172.1° | 175.3° |
| C11 | C8 | N9 | C10 | 177.0° | 180.0° |
| C8 | C11 | N13 | C14 | 171.5° | 175.3° |
| C11 | C8 | C7 | H26 | 62.9° | 61.6° |
| C8 | C11 | N13 | H27 | 8.5° | 4.7° |
| C11 | C8 | C7 | H1 | 57.3° | 61.5° |
| C8 | N9 | C10 | C2 | 178.4° | 180.0° |
| N9 | C8 | C11 | N13 | 4.1° | 0.0° |
| N9 | C8 | C7 | H26 | 121.4° | 118.4° |
| N9 | C8 | C7 | H1 | 118.4° | 118.5° |
| C10 | C2 | N1 | H23 | 0.6° | 0.0° |
| C10 | C2 | N1 | H22 | 119.4° | 179.7° |
| C10 | C2 | C3 | H24 | 178.7° | 179.5° |
| N9 | C10 | C2 | N1 | 1.4° | 0.0° |
| C2 | N1 | H23 | H22 | 120.0° | 179.8° |
| N1 | C2 | C3 | H24 | 1.9° | 0.0° |
| C11 | N13 | C14 | H27 | 180.0° | 180.0° |
| C11 | N13 | C14 | C19 | 14.6° | 145.0° |
| C11 | N13 | C14 | C15 | 163.1° | 35.0° |
| N13 | C14 | C19 | C15 | 177.8° | 180.0° |
| N13 | C14 | C19 | N18 | 178.4° | 179.4° |
| N13 | C14 | C15 | C16 | 178.0° | 180.0° |
| N13 | C14 | C15 | H28 | 2.0° | 0.2° |
| N13 | C14 | C19 | H31 | 1.6° | 0.0° |
| C14 | C19 | N18 | H31 | 180.0° | 179.4° |
| C14 | C19 | N18 | C17 | 0.8° | 0.9° |
| C19 | C14 | C15 | C16 | 0.1° | 0.0° |
| C19 | C14 | C15 | H28 | 179.9° | 179.8° |
| C19 | C14 | N13 | H27 | 165.4° | 35.0° |
| N18 | C19 | C14 | C15 | 0.6° | 0.6° |
| C19 | N18 | C17 | C16 | 0.5° | 0.6° |
| C19 | N18 | C17 | H30 | 179.5° | 179.4° |
| C14 | C15 | C16 | H28 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | N13 | H27 | 16.9° | 145.0° |
| C14 | C15 | C16 | H29 | 179.9° | 179.7° |
| C15 | C14 | C19 | H31 | 179.4° | 180.0° |
| N18 | C17 | C16 | C15 | 0.0° | 0.0° |
| N18 | C17 | C16 | H30 | 180.0° | 180.0° |
| N18 | C17 | C16 | H29 | 179.9° | 180.0° |
| C17 | N18 | C19 | H31 | 179.2° | 179.7° |
| C15 | C16 | C17 | H29 | 180.0° | 179.9° |
| C15 | C16 | C17 | H30 | 180.0° | 179.9° |
| C17 | C16 | C15 | H28 | 179.8° | 179.9° |
| H25 | C4 | C3 | H24 | 2.4° | 0.0° |
| H28 | C15 | C16 | H29 | 0.1° | 0.1° |
| H29 | C16 | C17 | H30 | 0.0° | 0.0° |
