IMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | C13 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.37Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | sing | 1.51Å | 55.13Å | |
| N1 | C13 | sing | 1.36Å | 1.31Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C13 | N2 | doub | 1.30Å | 1.28Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 111.0° | 109.4° |
| C2 | C1 | C13 | 109.2° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.4° |
| C1 | C2 | O2 | 111.6° | 109.6° |
| C1 | C2 | C3 | 108.8° | 109.2° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| O5 | C1 | C13 | 110.0° | 109.5° |
| O5 | C1 | H1 | 109.5° | 109.5° |
| C1 | O5 | C5 | 112.9° | 114.2° |
| C13 | C1 | H1 | 108.8° | 109.5° |
| C1 | C13 | N1 | 124.3° | 125.0° |
| C1 | C13 | N2 | 123.6° | 124.9° |
| O2 | C2 | C3 | 110.0° | 109.5° |
| O2 | C2 | H2 | 109.9° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 108.3° | 109.6° |
| C2 | C3 | O3 | 110.9° | 109.6° |
| C2 | C3 | C4 | 108.8° | 109.0° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| O3 | C3 | C4 | 110.8° | 109.5° |
| O3 | C3 | H3 | 109.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 108.2° | 109.7° |
| C3 | C4 | O4 | 110.6° | 109.5° |
| C3 | C4 | C5 | 109.4° | 109.2° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| O4 | C4 | C5 | 110.5° | 109.5° |
| O4 | C4 | H4 | 109.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 108.2° | 109.6° |
| C4 | C5 | O5 | 110.6° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C4 | C5 | H5 | 108.3° | 109.4° |
| O5 | C5 | C6 | 109.5° | 109.5° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| C5 | C6 | O6 | 109.7° | 109.4° |
| C5 | C6 | H61 | 109.4° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.4° | 109.5° |
| C8 | C7 | C12 | 116.2° | 119.9° |
| C8 | C7 | H7 | 121.9° | 120.1° |
| C7 | C8 | C9 | 122.9° | 119.5° |
| C7 | C8 | N2 | 132.4° | 133.6° |
| C12 | C7 | H7 | 121.9° | 120.0° |
| C7 | C12 | C11 | 121.3° | 120.6° |
| C7 | C12 | C14 | 145.3° | 119.7° |
| C9 | C8 | N2 | 104.7° | 106.9° |
| C8 | C9 | C10 | 121.6° | 119.8° |
| C8 | C9 | N1 | 107.1° | 106.0° |
| C8 | N2 | C13 | 109.8° | 109.6° |
| C10 | C9 | N1 | 131.4° | 134.2° |
| C9 | C10 | C11 | 116.7° | 119.7° |
| C9 | C10 | H10 | 121.6° | 120.1° |
| C9 | N1 | C13 | 106.4° | 107.3° |
| C9 | N1 | HN1 | 126.8° | 126.3° |
| C11 | C10 | H10 | 121.7° | 120.2° |
| C10 | C11 | C12 | 121.3° | 120.5° |
| C10 | C11 | H11 | 119.4° | 119.8° |
| C12 | C11 | H11 | 119.3° | 119.8° |
| C11 | C12 | C14 | 84.7° | 119.7° |
| C12 | C14 | H141 | 100.2° | 109.4° |
| C12 | C14 | H142 | 145.3° | 109.5° |
| C12 | C14 | H143 | 100.2° | 109.5° |
| C13 | N1 | HN1 | 126.8° | 126.4° |
| N1 | C13 | N2 | 112.0° | 110.1° |
| H141 | C14 | H142 | 100.2° | 109.4° |
| H141 | C14 | H143 | 106.9° | 109.5° |
| H142 | C14 | H143 | 100.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | C13 | 121.0° | 120.0° |
| C2 | C1 | O5 | H1 | 119.4° | 119.9° |
| C2 | C1 | C13 | H1 | 117.9° | 120.0° |
| C1 | C2 | O2 | C3 | 120.9° | 119.7° |
| C1 | C2 | O2 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 117.4° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 179.9° |
| C1 | C2 | C3 | O3 | 179.8° | 176.8° |
| C1 | C2 | C3 | C4 | 57.8° | 57.0° |
| C1 | C2 | C3 | H3 | 59.6° | 63.0° |
| C2 | C1 | O5 | C5 | 59.2° | 61.1° |
| C2 | C1 | C13 | N1 | 121.8° | 125.0° |
| C2 | C1 | C13 | N2 | 57.6° | 55.1° |
| O5 | C1 | C13 | H1 | 120.0° | 120.0° |
| O5 | C1 | C2 | O2 | 179.7° | 177.5° |
| O5 | C1 | C2 | C3 | 58.2° | 57.6° |
| O5 | C1 | C2 | H2 | 59.3° | 62.4° |
| C1 | O5 | C5 | C4 | 58.4° | 61.1° |
| C1 | O5 | C5 | C6 | 179.7° | 178.9° |
| C1 | O5 | C5 | H5 | 60.9° | 58.8° |
| O5 | C1 | C13 | N1 | 116.1° | 115.0° |
| O5 | C1 | C13 | N2 | 64.4° | 64.9° |
| C13 | C1 | C2 | O2 | 58.8° | 62.5° |
| C13 | C1 | C2 | C3 | 179.7° | 177.6° |
| C13 | C1 | C2 | H2 | 62.2° | 57.6° |
| C13 | C1 | O5 | C5 | 179.8° | 178.9° |
| C1 | C13 | N2 | C8 | 179.6° | 179.9° |
| C1 | C13 | N1 | C9 | 179.6° | 179.9° |
| C1 | C13 | N1 | N2 | 179.5° | 180.0° |
| C1 | C13 | N1 | HN1 | 0.4° | 0.0° |
| H1 | C1 | C2 | O2 | 59.5° | 57.5° |
| H1 | C1 | C2 | C3 | 62.0° | 62.4° |
| H1 | C1 | C2 | H2 | 179.5° | 177.7° |
| H1 | C1 | O5 | C5 | 60.3° | 58.8° |
| H1 | C1 | C13 | N1 | 3.8° | 5.0° |
| H1 | C1 | C13 | N2 | 175.6° | 175.0° |
| O2 | C2 | C3 | H2 | 120.1° | 120.1° |
| O2 | C2 | C3 | O3 | 57.7° | 63.2° |
| O2 | C2 | C3 | C4 | 179.7° | 176.9° |
| O2 | C2 | C3 | H3 | 62.9° | 57.0° |
| C3 | C2 | O2 | HO2 | 59.1° | 60.3° |
| C2 | C3 | O3 | C4 | 120.9° | 119.5° |
| C2 | C3 | O3 | H3 | 119.6° | 120.2° |
| C2 | C3 | C4 | H3 | 117.3° | 119.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | O4 | 179.6° | 176.9° |
| C2 | C3 | C4 | C5 | 57.6° | 57.0° |
| C2 | C3 | C4 | H4 | 60.0° | 63.0° |
| H2 | C2 | O2 | HO2 | 60.0° | 59.8° |
| H2 | C2 | C3 | O3 | 62.4° | 56.9° |
| H2 | C2 | C3 | C4 | 59.6° | 63.0° |
| H2 | C2 | C3 | H3 | 177.0° | 177.0° |
| O3 | C3 | C4 | H3 | 120.5° | 120.2° |
| O3 | C3 | C4 | O4 | 58.3° | 63.2° |
| O3 | C3 | C4 | C5 | 179.7° | 176.9° |
| O3 | C3 | C4 | H4 | 62.1° | 56.9° |
| C4 | C3 | O3 | HO3 | 59.1° | 179.5° |
| C3 | C4 | O4 | C5 | 121.3° | 119.7° |
| C3 | C4 | O4 | H4 | 119.4° | 120.2° |
| C3 | C4 | C5 | H4 | 117.7° | 120.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | O5 | 57.3° | 57.6° |
| C3 | C4 | C5 | C6 | 178.6° | 177.6° |
| C3 | C4 | C5 | H5 | 62.7° | 62.3° |
| H3 | C3 | O3 | HO3 | 60.4° | 60.2° |
| H3 | C3 | C4 | O4 | 62.3° | 57.0° |
| H3 | C3 | C4 | C5 | 59.7° | 62.9° |
| H3 | C3 | C4 | H4 | 177.4° | 177.1° |
| O4 | C4 | C5 | H4 | 120.2° | 120.1° |
| O4 | C4 | C5 | O5 | 179.4° | 177.5° |
| O4 | C4 | C5 | C6 | 59.3° | 62.5° |
| O4 | C4 | C5 | H5 | 59.3° | 57.6° |
| C5 | C4 | O4 | HO4 | 58.7° | 179.7° |
| C4 | C5 | O5 | C6 | 121.9° | 120.0° |
| C4 | C5 | O5 | H5 | 119.3° | 119.9° |
| C4 | C5 | C6 | H5 | 118.6° | 120.0° |
| C4 | C5 | C6 | O6 | 170.9° | 175.0° |
| C4 | C5 | C6 | H61 | 50.9° | 55.0° |
| C4 | C5 | C6 | H62 | 69.0° | 65.0° |
| H4 | C4 | O4 | HO4 | 60.6° | 60.2° |
| H4 | C4 | C5 | O5 | 60.4° | 62.4° |
| H4 | C4 | C5 | C6 | 60.9° | 57.6° |
| H4 | C4 | C5 | H5 | 179.5° | 177.7° |
| O5 | C5 | C6 | H5 | 119.5° | 120.0° |
| O5 | C5 | C6 | O6 | 67.1° | 65.1° |
| O5 | C5 | C6 | H61 | 172.8° | 175.0° |
| O5 | C5 | C6 | H62 | 52.9° | 54.9° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.0° |
| C5 | C6 | H61 | H62 | 119.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | O6 | 52.3° | 55.0° |
| H5 | C5 | C6 | H61 | 67.7° | 65.0° |
| H5 | C5 | C6 | H62 | 172.4° | 175.0° |
| O6 | C6 | H61 | H62 | 119.9° | 120.0° |
| H61 | C6 | O6 | HO6 | 59.9° | 60.1° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | N2 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | N1 | 179.9° | 179.9° |
| C8 | C7 | C12 | C11 | 0.2° | 0.0° |
| C8 | C7 | C12 | C14 | 133.8° | 180.0° |
| C7 | C8 | N2 | C13 | 179.9° | 179.9° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C12 | C7 | C8 | N2 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.0° | 0.1° |
| C7 | C12 | C11 | C14 | 155.6° | 179.9° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C7 | C12 | C14 | H141 | 54.7° | 90.0° |
| C7 | C12 | C14 | H142 | 180.0° | 150.0° |
| C7 | C12 | C14 | H143 | 54.7° | 30.0° |
| H7 | C7 | C8 | C9 | 179.8° | 179.7° |
| H7 | C7 | C8 | N2 | 0.1° | 0.4° |
| H7 | C7 | C12 | C11 | 179.8° | 179.7° |
| H7 | C7 | C12 | C14 | 46.2° | 0.3° |
| C8 | C9 | C10 | N1 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | N1 | C13 | 0.0° | 0.0° |
| C8 | C9 | N1 | HN1 | 180.0° | 180.0° |
| C9 | C8 | N2 | C13 | 0.1° | 0.0° |
| N2 | C8 | C9 | C10 | 180.0° | 180.0° |
| N2 | C8 | C9 | N1 | 0.0° | 0.0° |
| C8 | N2 | C13 | N1 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | N1 | C13 | 179.9° | 180.0° |
| C10 | C9 | N1 | HN1 | 0.1° | 0.1° |
| N1 | C9 | C10 | C11 | 179.9° | 180.0° |
| N1 | C9 | C10 | H10 | 0.1° | 0.0° |
| C9 | N1 | C13 | HN1 | 180.0° | 180.0° |
| C9 | N1 | C13 | N2 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C14 | 155.6° | 180.0° |
| H10 | C10 | C11 | C12 | 179.9° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C12 | C14 | H141 | 86.9° | 90.0° |
| C11 | C12 | C14 | H142 | 38.4° | 29.9° |
| C11 | C12 | C14 | H143 | 163.6° | 149.9° |
| H11 | C11 | C12 | C14 | 24.4° | 0.1° |
| C12 | C14 | H141 | H142 | 151.9° | 119.9° |
| C12 | C14 | H141 | H143 | 104.1° | 120.1° |
| C12 | C14 | H142 | H143 | 125.3° | 120.0° |
| HN1 | N1 | C13 | N2 | 179.9° | 180.0° |
| H141 | C14 | H142 | H143 | 109.5° | 120.0° |
