17T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C1 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | S1 | doub | 1.71Å | 1.77Å | |
| C12 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | N3 | sing | 1.40Å | 1.23Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | C8 | doub | 1.30Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C8 | C9 | sing | 1.48Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 108.8° | 109.4° |
| C2 | C1 | N1 | 112.7° | 109.5° |
| C2 | C1 | H1 | 106.8° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.2° |
| C1 | C2 | O2 | 109.4° | 109.5° |
| C1 | C2 | H2 | 110.1° | 109.5° |
| O5 | C1 | N1 | 106.5° | 109.5° |
| O5 | C1 | H1 | 113.0° | 109.4° |
| C1 | O5 | C5 | 111.3° | 114.1° |
| N1 | C1 | H1 | 109.1° | 109.5° |
| C1 | N1 | C7 | 122.9° | 120.1° |
| C1 | N1 | HN1 | 118.6° | 120.0° |
| C7 | N1 | HN1 | 118.6° | 120.0° |
| N1 | C7 | S1 | 121.5° | 120.0° |
| N1 | C7 | N2 | 117.0° | 120.0° |
| S1 | C7 | N2 | 121.5° | 120.0° |
| CL1 | C12 | C11 | 120.0° | 119.9° |
| CL1 | C12 | C13 | 119.8° | 119.9° |
| C3 | C2 | O2 | 111.8° | 109.6° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C2 | C3 | O3 | 111.2° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.1° |
| C2 | C3 | H3 | 107.2° | 109.5° |
| O2 | C2 | H2 | 108.1° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C7 | N2 | N3 | 125.1° | 120.0° |
| C7 | N2 | HN2 | 117.5° | 120.0° |
| N3 | N2 | HN2 | 117.4° | 120.0° |
| N2 | N3 | C8 | 116.8° | 120.0° |
| O3 | C3 | C4 | 108.8° | 109.6° |
| O3 | C3 | H3 | 109.2° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 109.8° | 109.5° |
| C3 | C4 | O4 | 109.6° | 109.5° |
| C3 | C4 | C5 | 111.2° | 109.2° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| N3 | C8 | C9 | 123.8° | 120.0° |
| N3 | C8 | H8 | 118.1° | 120.0° |
| O4 | C4 | C5 | 109.7° | 109.6° |
| O4 | C4 | H4 | 109.8° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | C6 | 112.7° | 109.4° |
| C4 | C5 | O5 | 109.7° | 109.4° |
| C4 | C5 | H5 | 106.5° | 109.5° |
| C6 | C5 | O5 | 107.3° | 109.5° |
| C6 | C5 | H5 | 108.9° | 109.5° |
| C5 | C6 | O6 | 108.8° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| O5 | C5 | H5 | 112.0° | 109.5° |
| O6 | C6 | H61 | 109.7° | 109.5° |
| O6 | C6 | H62 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.3° | 109.5° |
| C9 | C8 | H8 | 118.1° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.1° |
| C8 | C9 | C14 | 121.1° | 120.1° |
| C10 | C9 | C14 | 120.2° | 119.8° |
| C9 | C10 | C11 | 119.9° | 119.8° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C9 | C14 | C13 | 119.7° | 119.8° |
| C9 | C14 | H14 | 120.1° | 120.1° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | N1 | 121.7° | 120.0° |
| C2 | C1 | O5 | H1 | 118.5° | 120.0° |
| C2 | C1 | N1 | H1 | 118.5° | 120.1° |
| C2 | C1 | N1 | C7 | 135.6° | 145.1° |
| C2 | C1 | N1 | HN1 | 44.4° | 34.9° |
| C1 | C2 | C3 | O2 | 121.6° | 120.0° |
| C1 | C2 | C3 | H2 | 119.9° | 119.8° |
| C1 | C2 | O2 | H2 | 119.9° | 120.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 173.0° | 176.9° |
| C1 | C2 | C3 | C4 | 52.0° | 56.9° |
| C1 | C2 | C3 | H3 | 67.7° | 62.9° |
| C2 | C1 | O5 | C5 | 66.1° | 61.2° |
| O5 | C1 | N1 | H1 | 122.3° | 120.0° |
| O5 | C1 | N1 | C7 | 105.2° | 95.0° |
| O5 | C1 | N1 | HN1 | 74.8° | 85.0° |
| O5 | C1 | C2 | C3 | 59.0° | 57.6° |
| O5 | C1 | C2 | O2 | 178.0° | 177.6° |
| O5 | C1 | C2 | H2 | 59.3° | 62.3° |
| C1 | O5 | C5 | C4 | 63.7° | 61.2° |
| C1 | O5 | C5 | C6 | 173.6° | 178.9° |
| C1 | O5 | C5 | H5 | 54.2° | 58.8° |
| C1 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C7 | S1 | 1.1° | 0.0° |
| N1 | C1 | C2 | C3 | 176.9° | 177.6° |
| N1 | C1 | C2 | O2 | 60.1° | 62.5° |
| N1 | C1 | C2 | H2 | 58.6° | 57.7° |
| C1 | N1 | C7 | N2 | 179.3° | 180.0° |
| N1 | C1 | O5 | C5 | 172.2° | 178.8° |
| H1 | C1 | N1 | C7 | 17.1° | 25.0° |
| H1 | C1 | N1 | HN1 | 162.9° | 155.0° |
| H1 | C1 | C2 | C3 | 63.3° | 62.4° |
| H1 | C1 | C2 | O2 | 59.8° | 57.6° |
| H1 | C1 | C2 | H2 | 178.4° | 177.8° |
| H1 | C1 | O5 | C5 | 52.4° | 58.8° |
| N1 | C7 | S1 | N2 | 179.6° | 179.9° |
| N1 | C7 | N2 | N3 | 179.7° | 0.0° |
| N1 | C7 | N2 | HN2 | 0.3° | 179.9° |
| HN1 | N1 | C7 | S1 | 178.9° | 180.0° |
| HN1 | N1 | C7 | N2 | 0.7° | 0.0° |
| S1 | C7 | N2 | N3 | 0.1° | 180.0° |
| S1 | C7 | N2 | HN2 | 179.9° | 0.0° |
| CL1 | C12 | C11 | C10 | 179.5° | 180.0° |
| CL1 | C12 | C11 | C13 | 179.2° | 180.0° |
| CL1 | C12 | C11 | H11 | 0.5° | 0.0° |
| CL1 | C12 | C13 | C14 | 179.6° | 179.7° |
| CL1 | C12 | C13 | H13 | 0.3° | 0.0° |
| C3 | C2 | O2 | H2 | 118.2° | 120.2° |
| C3 | C2 | O2 | HO2 | 58.1° | 179.7° |
| C2 | C3 | O3 | C4 | 122.1° | 119.6° |
| C2 | C3 | O3 | H3 | 118.1° | 120.1° |
| C2 | C3 | C4 | H3 | 118.1° | 119.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 171.4° | 176.9° |
| C2 | C3 | C4 | C5 | 49.9° | 56.9° |
| C2 | C3 | C4 | H4 | 68.8° | 62.9° |
| O2 | C2 | C3 | O3 | 65.4° | 63.2° |
| O2 | C2 | C3 | C4 | 173.6° | 176.9° |
| O2 | C2 | C3 | H3 | 53.9° | 57.0° |
| H2 | C2 | O2 | HO2 | 60.1° | 60.1° |
| H2 | C2 | C3 | O3 | 53.1° | 57.0° |
| H2 | C2 | C3 | C4 | 67.9° | 62.9° |
| H2 | C2 | C3 | H3 | 172.4° | 177.2° |
| C7 | N2 | N3 | HN2 | 180.0° | 179.9° |
| C7 | N2 | N3 | C8 | 179.8° | 180.0° |
| N2 | N3 | C8 | C9 | 179.9° | 180.0° |
| N2 | N3 | C8 | H8 | 0.1° | 0.0° |
| HN2 | N2 | N3 | C8 | 0.2° | 0.1° |
| O3 | C3 | C4 | H3 | 119.4° | 120.3° |
| O3 | C3 | C4 | O4 | 66.1° | 63.2° |
| O3 | C3 | C4 | C5 | 172.4° | 176.8° |
| O3 | C3 | C4 | H4 | 53.6° | 56.9° |
| C4 | C3 | O3 | HO3 | 57.9° | 179.6° |
| C3 | C4 | O4 | C5 | 122.4° | 119.7° |
| C3 | C4 | O4 | H4 | 118.9° | 120.1° |
| C3 | C4 | C5 | H4 | 118.8° | 119.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 174.4° | 177.6° |
| C3 | C4 | C5 | O5 | 55.0° | 57.6° |
| C3 | C4 | C5 | H5 | 66.3° | 62.4° |
| H3 | C3 | O3 | HO3 | 61.9° | 60.2° |
| H3 | C3 | C4 | O4 | 53.3° | 57.1° |
| H3 | C3 | C4 | C5 | 68.2° | 62.9° |
| H3 | C3 | C4 | H4 | 173.1° | 177.2° |
| N3 | C8 | C9 | H8 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 167.3° | 180.0° |
| N3 | C8 | C9 | C14 | 13.2° | 0.3° |
| O4 | C4 | C5 | H4 | 119.7° | 120.3° |
| O4 | C4 | C5 | C6 | 64.2° | 62.5° |
| O4 | C4 | C5 | O5 | 176.4° | 177.5° |
| O4 | C4 | C5 | H5 | 55.1° | 57.5° |
| C5 | C4 | O4 | HO4 | 57.7° | 179.7° |
| C4 | C5 | C6 | O5 | 120.8° | 119.9° |
| C4 | C5 | C6 | H5 | 117.9° | 120.0° |
| C4 | C5 | O5 | H5 | 117.9° | 120.1° |
| C4 | C5 | C6 | O6 | 47.9° | 175.0° |
| C4 | C5 | C6 | H61 | 167.9° | 55.0° |
| C4 | C5 | C6 | H62 | 72.1° | 65.0° |
| H4 | C4 | O4 | HO4 | 61.1° | 60.1° |
| H4 | C4 | C5 | C6 | 55.6° | 57.7° |
| H4 | C4 | C5 | O5 | 63.9° | 62.2° |
| H4 | C4 | C5 | H5 | 174.8° | 177.7° |
| C6 | C5 | O5 | H5 | 119.4° | 120.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 72.9° | 65.1° |
| O5 | C5 | C6 | H61 | 47.1° | 174.9° |
| O5 | C5 | C6 | H62 | 167.1° | 54.9° |
| H5 | C5 | C6 | O6 | 165.8° | 55.0° |
| H5 | C5 | C6 | H61 | 74.3° | 65.0° |
| H5 | C5 | C6 | H62 | 45.8° | 175.0° |
| O6 | C6 | H61 | H62 | 120.3° | 120.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| C8 | C9 | C10 | C14 | 179.5° | 179.6° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 0.2° | 0.1° |
| C8 | C9 | C14 | C13 | 179.9° | 179.7° |
| C8 | C9 | C14 | H14 | 0.0° | 0.1° |
| H8 | C8 | C9 | C10 | 12.7° | 0.1° |
| H8 | C8 | C9 | C14 | 166.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.7° |
| C10 | C9 | C14 | H14 | 179.6° | 179.7° |
| C14 | C9 | C10 | C11 | 0.2° | 0.3° |
| C14 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C14 | C13 | C12 | 0.5° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C9 | C14 | C13 | H13 | 179.5° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| H10 | C10 | C11 | C12 | 179.8° | 179.9° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| H11 | C11 | C12 | C13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.5° | 179.7° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
