IYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | doub | 1.33Å | 1.37Å | Aromatic |
| N15 | C3 | sing | 1.32Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.45Å | |
| C16 | C1 | sing | 1.41Å | 1.46Å | Aromatic |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | O19 | sing | 1.35Å | 1.35Å | |
| C1 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C1 | N5 | sing | 1.38Å | 1.38Å | |
| N2 | C8 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C7 | sing | 1.53Å | 1.56Å | |
| N5 | C11 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| N9 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| N9 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| N10 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| N10 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| O19 | H8 | sing | 0.97Å | 0.95Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N15 | C3 | 115.3° | 120.0° |
| N15 | C16 | C17 | 119.9° | 120.2° |
| N15 | C16 | C1 | 123.1° | 119.6° |
| N15 | C3 | C4 | 124.8° | 119.8° |
| N15 | C3 | C8 | 121.0° | 120.4° |
| C17 | C16 | C1 | 117.0° | 120.2° |
| C16 | C17 | O18 | 124.9° | 120.0° |
| C16 | C17 | O19 | 116.8° | 120.0° |
| C16 | C1 | N2 | 121.2° | 119.7° |
| C16 | C1 | N5 | 118.8° | 120.1° |
| O18 | C17 | O19 | 118.2° | 120.0° |
| C17 | O19 | H8 | 109.5° | 117.0° |
| N2 | C1 | N5 | 119.9° | 120.2° |
| C1 | N2 | C8 | 117.3° | 120.0° |
| C1 | N5 | C11 | 124.3° | 120.0° |
| C1 | N5 | H9 | 117.9° | 120.0° |
| N2 | C8 | C3 | 121.4° | 120.3° |
| N2 | C8 | H6 | 119.3° | 119.8° |
| C4 | C3 | C8 | 114.0° | 119.8° |
| C3 | C4 | C6 | 119.5° | 117.5° |
| C3 | C4 | C7 | 126.9° | 117.5° |
| C3 | C4 | H1 | 113.7° | 115.6° |
| C3 | C8 | H6 | 119.3° | 119.9° |
| C6 | C4 | C7 | 59.9° | 60.0° |
| C4 | C6 | C7 | 61.1° | 60.0° |
| C6 | C4 | H1 | 113.3° | 117.5° |
| C4 | C6 | H2 | 119.8° | 117.5° |
| C4 | C6 | H3 | 119.8° | 117.5° |
| C4 | C7 | C6 | 59.0° | 60.0° |
| C7 | C4 | H1 | 112.8° | 117.5° |
| C4 | C7 | H4 | 120.2° | 117.6° |
| C4 | C7 | H5 | 120.1° | 117.5° |
| N5 | C11 | C13 | 120.4° | 120.8° |
| N5 | C11 | C14 | 121.8° | 120.8° |
| C11 | N5 | H9 | 117.9° | 120.0° |
| C7 | C6 | H2 | 119.8° | 117.5° |
| C7 | C6 | H3 | 119.8° | 117.5° |
| C6 | C7 | H4 | 120.1° | 117.5° |
| C6 | C7 | H5 | 120.2° | 117.5° |
| C12 | N9 | C14 | 109.6° | 120.9° |
| N9 | C12 | N10 | 128.4° | 121.9° |
| N9 | C12 | H10 | 115.8° | 119.0° |
| N9 | C14 | C11 | 126.2° | 119.0° |
| N9 | C14 | H11 | 116.9° | 120.5° |
| C12 | N10 | C13 | 121.7° | 120.9° |
| N10 | C12 | H10 | 115.8° | 119.0° |
| N10 | C13 | C11 | 116.2° | 119.0° |
| N10 | C13 | H7 | 121.9° | 120.4° |
| C13 | C11 | C14 | 117.8° | 118.3° |
| C11 | C13 | H7 | 121.9° | 120.6° |
| C11 | C14 | H11 | 116.9° | 120.5° |
| H2 | C6 | H3 | 109.5° | 115.6° |
| H4 | C7 | H5 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | C1 | 178.2° | 179.8° |
| N15 | C16 | C17 | O18 | 168.4° | 174.7° |
| N15 | C16 | C17 | O19 | 7.4° | 5.3° |
| N15 | C16 | C1 | N2 | 1.7° | 0.2° |
| N15 | C16 | C1 | N5 | 175.8° | 180.0° |
| C16 | N15 | C3 | C4 | 173.4° | 179.9° |
| C16 | N15 | C3 | C8 | 0.0° | 0.1° |
| C3 | N15 | C16 | C17 | 177.6° | 180.0° |
| C3 | N15 | C16 | C1 | 4.3° | 0.2° |
| N15 | C3 | C8 | N2 | 7.6° | 0.4° |
| N15 | C3 | C4 | C8 | 173.8° | 180.0° |
| N15 | C3 | C4 | C6 | 20.9° | 95.0° |
| N15 | C3 | C4 | C7 | 93.7° | 163.7° |
| N15 | C3 | C4 | H1 | 117.3° | 50.7° |
| N15 | C3 | C8 | H6 | 172.5° | 180.0° |
| C16 | C17 | O18 | O19 | 175.7° | 180.0° |
| C17 | C16 | C1 | N2 | 179.8° | 180.0° |
| C17 | C16 | C1 | N5 | 2.3° | 0.2° |
| C16 | C17 | O19 | H8 | 176.1° | 180.0° |
| C1 | C16 | C17 | O18 | 13.5° | 5.5° |
| C1 | C16 | C17 | O19 | 170.8° | 174.5° |
| C16 | C1 | N2 | N5 | 177.5° | 179.8° |
| C16 | C1 | N2 | C8 | 5.8° | 0.1° |
| C16 | C1 | N5 | C11 | 159.7° | 173.2° |
| C16 | C1 | N5 | H9 | 20.3° | 6.7° |
| O18 | C17 | O19 | H8 | 0.0° | 0.0° |
| C1 | N2 | C8 | C3 | 10.2° | 0.3° |
| N2 | C1 | N5 | C11 | 22.8° | 6.5° |
| C1 | N2 | C8 | H6 | 169.9° | 180.0° |
| N2 | C1 | N5 | H9 | 157.2° | 173.5° |
| N5 | C1 | N2 | C8 | 176.7° | 179.7° |
| C1 | N5 | C11 | H9 | 180.0° | 180.0° |
| C1 | N5 | C11 | C13 | 1.0° | 169.0° |
| C1 | N5 | C11 | C14 | 178.6° | 11.0° |
| N2 | C8 | C3 | C4 | 178.4° | 179.7° |
| N2 | C8 | C3 | H6 | 180.0° | 179.6° |
| C3 | C4 | C6 | C7 | 118.0° | 107.5° |
| C3 | C4 | C6 | H1 | 138.3° | 145.0° |
| C3 | C4 | C7 | H1 | 149.3° | 145.0° |
| C3 | C4 | C6 | H2 | 132.3° | 145.0° |
| C3 | C4 | C6 | H3 | 8.2° | 0.0° |
| C3 | C4 | C7 | H4 | 3.1° | 0.0° |
| C3 | C4 | C7 | H5 | 144.7° | 145.1° |
| C4 | C3 | C8 | H6 | 1.6° | 0.0° |
| C8 | C3 | C4 | C6 | 152.9° | 85.0° |
| C8 | C3 | C4 | C7 | 80.1° | 16.4° |
| C8 | C3 | C4 | H1 | 69.0° | 129.3° |
| C6 | C4 | C7 | H1 | 104.6° | 107.5° |
| C4 | C6 | C7 | H2 | 109.8° | 107.5° |
| C4 | C6 | C7 | H3 | 109.8° | 107.5° |
| C4 | C6 | H2 | H3 | 144.2° | 145.7° |
| C6 | C4 | C7 | H4 | 109.2° | 107.5° |
| C6 | C4 | C7 | H5 | 109.2° | 107.4° |
| C4 | C7 | H4 | H5 | 145.3° | 145.8° |
| N5 | C11 | C14 | N9 | 176.9° | 179.9° |
| N5 | C11 | C13 | N10 | 177.3° | 179.8° |
| N5 | C11 | C13 | C14 | 179.6° | 179.9° |
| N5 | C11 | C13 | H7 | 2.7° | 0.1° |
| N5 | C11 | C14 | H11 | 3.1° | 0.3° |
| C7 | C6 | H2 | H3 | 144.1° | 145.7° |
| C6 | C7 | H4 | H5 | 145.3° | 145.6° |
| N9 | C12 | N10 | H10 | 180.0° | 179.8° |
| N9 | C12 | N10 | C13 | 2.1° | 0.0° |
| C12 | N9 | C14 | C11 | 2.6° | 0.3° |
| C12 | N9 | C14 | H11 | 177.4° | 180.0° |
| C14 | N9 | C12 | N10 | 1.9° | 0.3° |
| N9 | C14 | C11 | C13 | 3.5° | 0.0° |
| N9 | C14 | C11 | H11 | 180.0° | 179.7° |
| C14 | N9 | C12 | H10 | 178.0° | 179.9° |
| C12 | N10 | C13 | C11 | 2.6° | 0.3° |
| C12 | N10 | C13 | H7 | 177.4° | 180.0° |
| N10 | C13 | C11 | H7 | 180.0° | 179.7° |
| N10 | C13 | C11 | C14 | 3.1° | 0.3° |
| C13 | N10 | C12 | H10 | 177.8° | 179.8° |
| C13 | C11 | N5 | H9 | 179.0° | 11.0° |
| C13 | C11 | C14 | H11 | 176.5° | 179.7° |
| C14 | C11 | C13 | H7 | 176.9° | 180.0° |
| C14 | C11 | N5 | H9 | 1.4° | 169.0° |
| H1 | C4 | C6 | H2 | 6.0° | 0.0° |
| H1 | C4 | C6 | H3 | 146.5° | 145.0° |
| H1 | C4 | C7 | H4 | 146.2° | 145.0° |
| H1 | C4 | C7 | H5 | 4.6° | 0.1° |
| H2 | C6 | C7 | H4 | 141.0° | 144.9° |
| H2 | C6 | C7 | H5 | 0.6° | 0.1° |
| H3 | C6 | C7 | H4 | 0.6° | 0.1° |
| H3 | C6 | C7 | H5 | 141.0° | 145.0° |
