12E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.46Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| 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 | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | N2 | sing | 1.40Å | 1.24Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | N3 | doub | 1.30Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O5 | C5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | 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 | |
| C9 | C8 | sing | 1.47Å | 1.40Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O5 | 101.3° | 109.5° |
| N1 | C1 | C2 | 115.4° | 109.5° |
| N1 | C1 | H1 | 111.2° | 109.5° |
| C1 | N1 | C7 | 123.7° | 120.0° |
| C1 | N1 | HN1 | 118.1° | 120.0° |
| O5 | C1 | C2 | 109.7° | 109.4° |
| O5 | C1 | H1 | 116.7° | 109.5° |
| C1 | O5 | C5 | 113.6° | 114.1° |
| C2 | C1 | H1 | 103.0° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.2° |
| C1 | C2 | O2 | 110.5° | 109.5° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| C7 | N1 | HN1 | 118.1° | 120.0° |
| N1 | C7 | S1 | 121.7° | 120.0° |
| N1 | C7 | N2 | 118.9° | 120.0° |
| S1 | C7 | N2 | 119.5° | 120.0° |
| C3 | C2 | O2 | 110.0° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | O3 | 110.1° | 109.5° |
| C2 | C3 | C4 | 111.0° | 109.0° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| O2 | C2 | H2 | 108.9° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| N3 | N2 | C7 | 119.9° | 120.0° |
| N3 | N2 | HN2 | 120.0° | 120.0° |
| N2 | N3 | C8 | 121.5° | 120.0° |
| C7 | N2 | HN2 | 120.1° | 120.0° |
| O3 | C3 | C4 | 109.9° | 109.6° |
| O3 | C3 | H3 | 109.3° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 108.4° | 109.6° |
| C3 | C4 | O4 | 110.1° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.2° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| N3 | C8 | C9 | 121.7° | 120.0° |
| N3 | C8 | H8 | 119.2° | 120.0° |
| O4 | C4 | C5 | 109.6° | 109.5° |
| O4 | C4 | H4 | 109.2° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C5 | C4 | H4 | 109.1° | 109.6° |
| C4 | C5 | C6 | 112.6° | 109.5° |
| C4 | C5 | O5 | 109.1° | 109.4° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| C11 | N4 | C12 | 121.9° | 122.1° |
| N4 | C11 | C10 | 120.7° | 120.9° |
| N4 | C11 | H11 | 119.6° | 119.6° |
| N4 | C12 | C13 | 120.2° | 120.9° |
| N4 | C12 | H12 | 119.9° | 119.5° |
| C6 | C5 | O5 | 107.2° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C5 | C6 | O6 | 108.7° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.7° | 109.5° |
| O5 | C5 | H5 | 112.3° | 109.5° |
| O6 | C6 | H61 | 109.7° | 109.4° |
| O6 | C6 | H62 | 109.7° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.2° | 109.5° |
| C9 | C8 | H8 | 119.1° | 120.0° |
| C8 | C9 | C10 | 122.0° | 120.9° |
| C8 | C9 | C13 | 119.6° | 120.9° |
| C10 | C9 | C13 | 118.3° | 118.1° |
| C9 | C10 | C11 | 119.1° | 119.0° |
| C9 | C10 | H10 | 120.4° | 120.5° |
| C9 | C13 | C12 | 119.7° | 119.0° |
| C9 | C13 | H13 | 120.2° | 120.5° |
| C11 | C10 | H10 | 120.4° | 120.5° |
| C10 | C11 | H11 | 119.6° | 119.5° |
| C13 | C12 | H12 | 119.9° | 119.6° |
| C12 | C13 | H13 | 120.2° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O5 | C2 | 122.5° | 120.0° |
| N1 | C1 | O5 | H1 | 120.9° | 120.0° |
| N1 | C1 | C2 | H1 | 121.4° | 120.1° |
| C1 | N1 | C7 | HN1 | 180.0° | 179.9° |
| C1 | N1 | C7 | S1 | 1.4° | 0.1° |
| N1 | C1 | C2 | C3 | 167.0° | 177.6° |
| N1 | C1 | C2 | O2 | 70.8° | 62.5° |
| N1 | C1 | C2 | H2 | 48.2° | 57.7° |
| C1 | N1 | C7 | N2 | 179.0° | 180.0° |
| N1 | C1 | O5 | C5 | 176.7° | 178.9° |
| O5 | C1 | C2 | H1 | 125.0° | 120.0° |
| O5 | C1 | N1 | C7 | 111.4° | 95.1° |
| O5 | C1 | N1 | HN1 | 68.6° | 85.0° |
| O5 | C1 | C2 | C3 | 53.4° | 57.6° |
| O5 | C1 | C2 | O2 | 175.6° | 177.5° |
| O5 | C1 | C2 | H2 | 65.4° | 62.3° |
| C1 | O5 | C5 | C4 | 63.1° | 61.1° |
| C1 | O5 | C5 | C6 | 174.7° | 178.9° |
| C1 | O5 | C5 | H5 | 55.2° | 58.8° |
| C2 | C1 | N1 | C7 | 130.2° | 145.0° |
| C2 | C1 | N1 | HN1 | 49.8° | 34.9° |
| C1 | C2 | C3 | O2 | 122.5° | 119.9° |
| C1 | C2 | C3 | H2 | 118.5° | 119.9° |
| C1 | C2 | O2 | H2 | 118.5° | 120.1° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 173.1° | 176.9° |
| C1 | C2 | C3 | C4 | 51.2° | 57.0° |
| C1 | C2 | C3 | H3 | 67.5° | 62.9° |
| C2 | C1 | O5 | C5 | 60.9° | 61.1° |
| H1 | C1 | N1 | C7 | 13.4° | 25.0° |
| H1 | C1 | N1 | HN1 | 166.6° | 154.9° |
| H1 | C1 | C2 | C3 | 71.6° | 62.4° |
| H1 | C1 | C2 | O2 | 50.6° | 57.6° |
| H1 | C1 | C2 | H2 | 169.6° | 177.7° |
| H1 | C1 | O5 | C5 | 55.7° | 58.8° |
| N1 | C7 | S1 | N2 | 179.6° | 180.0° |
| N1 | C7 | N2 | N3 | 0.6° | 0.0° |
| N1 | C7 | N2 | HN2 | 179.4° | 180.0° |
| HN1 | N1 | C7 | S1 | 178.6° | 179.9° |
| HN1 | N1 | C7 | N2 | 1.0° | 0.1° |
| S1 | C7 | N2 | N3 | 179.8° | 180.0° |
| S1 | C7 | N2 | HN2 | 0.2° | 0.0° |
| C3 | C2 | O2 | H2 | 118.9° | 120.2° |
| C3 | C2 | O2 | HO2 | 57.3° | 179.7° |
| C2 | C3 | O3 | C4 | 122.6° | 119.5° |
| C2 | C3 | O3 | H3 | 118.6° | 120.2° |
| C2 | C3 | C4 | H3 | 118.6° | 119.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
| C2 | C3 | C4 | O4 | 174.3° | 176.9° |
| C2 | C3 | C4 | C5 | 53.2° | 57.0° |
| C2 | C3 | C4 | H4 | 66.2° | 63.0° |
| O2 | C2 | C3 | O3 | 64.4° | 63.2° |
| O2 | C2 | C3 | C4 | 173.6° | 176.9° |
| O2 | C2 | C3 | H3 | 54.9° | 57.0° |
| H2 | C2 | O2 | HO2 | 61.5° | 60.1° |
| H2 | C2 | C3 | O3 | 54.7° | 57.0° |
| H2 | C2 | C3 | C4 | 67.3° | 62.9° |
| H2 | C2 | C3 | H3 | 174.0° | 177.2° |
| N3 | N2 | C7 | HN2 | 180.0° | 180.0° |
| N2 | N3 | C8 | C9 | 179.1° | 180.0° |
| N2 | N3 | C8 | H8 | 0.9° | 0.1° |
| C7 | N2 | N3 | C8 | 179.9° | 180.0° |
| HN2 | N2 | N3 | C8 | 0.1° | 0.1° |
| O3 | C3 | C4 | H3 | 119.4° | 120.3° |
| O3 | C3 | C4 | O4 | 63.7° | 63.2° |
| O3 | C3 | C4 | C5 | 175.3° | 176.9° |
| O3 | C3 | C4 | H4 | 55.9° | 56.9° |
| C4 | C3 | O3 | HO3 | 57.4° | 179.6° |
| C3 | C4 | O4 | C5 | 121.3° | 119.7° |
| C3 | C4 | O4 | H4 | 119.2° | 120.1° |
| C3 | C4 | C5 | H4 | 119.2° | 120.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 176.6° | 177.6° |
| C3 | C4 | C5 | O5 | 57.7° | 57.6° |
| C3 | C4 | C5 | H5 | 64.0° | 62.4° |
| H3 | C3 | O3 | HO3 | 61.4° | 60.1° |
| H3 | C3 | C4 | O4 | 55.7° | 57.0° |
| H3 | C3 | C4 | C5 | 65.3° | 62.8° |
| H3 | C3 | C4 | H4 | 175.2° | 177.2° |
| N3 | C8 | C9 | H8 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 8.4° | 180.0° |
| N3 | C8 | C9 | C13 | 169.8° | 0.0° |
| O4 | C4 | C5 | H4 | 119.5° | 120.1° |
| O4 | C4 | C5 | C6 | 62.1° | 62.5° |
| O4 | C4 | C5 | O5 | 178.9° | 177.5° |
| O4 | C4 | C5 | H5 | 57.3° | 57.5° |
| C5 | C4 | O4 | HO4 | 58.7° | 179.6° |
| C4 | C5 | C6 | O5 | 120.1° | 119.9° |
| C4 | C5 | C6 | H5 | 118.3° | 120.0° |
| C4 | C5 | O5 | H5 | 118.3° | 120.0° |
| C4 | C5 | C6 | O6 | 170.7° | 175.0° |
| C4 | C5 | C6 | H61 | 69.3° | 55.1° |
| C4 | C5 | C6 | H62 | 50.7° | 65.0° |
| H4 | C4 | O4 | HO4 | 60.8° | 60.2° |
| H4 | C4 | C5 | C6 | 57.4° | 57.6° |
| H4 | C4 | C5 | O5 | 61.6° | 62.4° |
| H4 | C4 | C5 | H5 | 176.8° | 177.7° |
| N4 | C11 | C10 | C9 | 0.7° | 0.0° |
| N4 | C11 | C10 | H11 | 180.0° | 179.9° |
| N4 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | N4 | C12 | C13 | 0.8° | 0.1° |
| C11 | N4 | C12 | H12 | 179.2° | 179.9° |
| N4 | C12 | C13 | C9 | 1.2° | 0.0° |
| C12 | N4 | C11 | C10 | 0.6° | 0.1° |
| C12 | N4 | C11 | H11 | 179.4° | 180.0° |
| N4 | C12 | C13 | H12 | 180.0° | 180.0° |
| N4 | C12 | C13 | H13 | 178.9° | 180.0° |
| 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° | 120.1° |
| C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
| O5 | C5 | C6 | O6 | 50.7° | 65.1° |
| O5 | C5 | C6 | H61 | 170.7° | 175.0° |
| O5 | C5 | C6 | H62 | 69.3° | 54.9° |
| H5 | C5 | C6 | O6 | 71.0° | 55.0° |
| H5 | C5 | C6 | H61 | 49.0° | 65.0° |
| H5 | C5 | C6 | H62 | 169.0° | 175.0° |
| O6 | C6 | H61 | H62 | 120.3° | 119.9° |
| H61 | C6 | O6 | HO6 | 60.0° | 59.9° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| C8 | C9 | C10 | C13 | 178.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 0.8° | 0.0° |
| C8 | C9 | C13 | C12 | 179.5° | 180.0° |
| C8 | C9 | C13 | H13 | 0.5° | 0.0° |
| H8 | C8 | C9 | C10 | 171.6° | 0.1° |
| H8 | C8 | C9 | C13 | 10.2° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.3° | 179.9° |
| C10 | C9 | C13 | C12 | 1.3° | 0.0° |
| C10 | C9 | C13 | H13 | 178.8° | 180.0° |
| C13 | C9 | C10 | C11 | 1.0° | 0.0° |
| C13 | C9 | C10 | H10 | 179.0° | 180.0° |
| C9 | C13 | C12 | H13 | 180.0° | 180.0° |
| C9 | C13 | C12 | H12 | 178.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.7° | 0.1° |
| H12 | C12 | C13 | H13 | 1.1° | 0.0° |
