11E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | doub | 1.21Å | 1.18Å | |
| O3 | C9 | sing | 1.34Å | 1.19Å | |
| S1 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.67Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.45Å | |
| N3 | C10 | sing | 1.38Å | 1.34Å | |
| C10 | N2 | doub | 1.29Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.43Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N2 | C6 | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | O3 | 121.6° | 120.0° |
| O2 | C9 | C8 | 118.0° | 120.0° |
| O3 | C9 | C8 | 120.4° | 120.0° |
| C9 | O3 | H1 | 109.5° | 117.0° |
| C10 | S1 | C5 | 89.3° | 90.4° |
| S1 | C10 | N3 | 124.5° | 124.8° |
| S1 | C10 | N2 | 114.1° | 110.4° |
| S1 | C5 | C4 | 122.8° | 131.1° |
| S1 | C5 | C6 | 114.0° | 108.4° |
| C9 | C8 | N1 | 95.5° | 109.5° |
| C9 | C8 | H2 | 112.9° | 109.4° |
| C9 | C8 | H3 | 112.8° | 109.5° |
| N3 | C10 | N2 | 121.3° | 124.8° |
| C10 | N3 | H8 | 109.5° | 120.0° |
| C10 | N3 | H9 | 109.5° | 120.0° |
| C10 | N2 | C6 | 111.8° | 118.0° |
| C4 | C5 | C6 | 123.2° | 120.5° |
| C5 | C4 | C3 | 115.7° | 119.9° |
| C5 | C4 | H6 | 122.2° | 120.0° |
| C5 | C6 | N2 | 110.8° | 112.8° |
| C5 | C6 | C1 | 119.5° | 118.6° |
| C4 | C3 | C7 | 118.3° | 120.2° |
| C4 | C3 | C2 | 122.6° | 119.7° |
| C3 | C4 | H6 | 122.1° | 120.1° |
| C8 | N1 | C7 | 124.1° | 120.0° |
| N1 | C8 | H2 | 112.8° | 109.4° |
| N1 | C8 | H3 | 112.9° | 109.5° |
| C8 | N1 | H4 | 118.0° | 120.0° |
| N1 | C7 | C3 | 112.3° | 120.0° |
| N1 | C7 | O1 | 123.8° | 120.0° |
| C7 | N1 | H4 | 118.0° | 120.0° |
| N2 | C6 | C1 | 129.6° | 128.6° |
| C6 | C1 | C2 | 118.8° | 120.8° |
| C6 | C1 | H7 | 120.6° | 119.7° |
| C7 | C3 | C2 | 118.9° | 120.2° |
| C3 | C7 | O1 | 123.8° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.6° |
| C3 | C2 | H5 | 119.9° | 119.7° |
| C1 | C2 | H5 | 120.0° | 119.7° |
| C2 | C1 | H7 | 120.6° | 119.6° |
| H2 | C8 | H3 | 109.4° | 109.4° |
| H8 | N3 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | O3 | C8 | 178.3° | 180.0° |
| O2 | C9 | C8 | N1 | 82.1° | 0.0° |
| O2 | C9 | O3 | H1 | 0.0° | 0.0° |
| O2 | C9 | C8 | H2 | 160.2° | 120.0° |
| O2 | C9 | C8 | H3 | 35.5° | 120.1° |
| O3 | C9 | C8 | N1 | 96.2° | 180.0° |
| O3 | C9 | C8 | H2 | 21.4° | 60.0° |
| O3 | C9 | C8 | H3 | 146.1° | 59.9° |
| S1 | C10 | N3 | N2 | 179.9° | 180.0° |
| C10 | S1 | C5 | C4 | 179.0° | 180.0° |
| C10 | S1 | C5 | C6 | 0.6° | 0.0° |
| S1 | C10 | N2 | C6 | 0.3° | 0.1° |
| S1 | C10 | N3 | H8 | 0.0° | 0.0° |
| S1 | C10 | N3 | H9 | 120.0° | 180.0° |
| C5 | S1 | C10 | N3 | 179.8° | 180.0° |
| C5 | S1 | C10 | N2 | 0.1° | 0.0° |
| S1 | C5 | C4 | C6 | 178.3° | 180.0° |
| S1 | C5 | C4 | C3 | 178.5° | 180.0° |
| S1 | C5 | C6 | N2 | 0.8° | 0.0° |
| S1 | C5 | C6 | C1 | 178.7° | 179.8° |
| S1 | C5 | C4 | H6 | 1.5° | 0.0° |
| C9 | C8 | N1 | H2 | 117.7° | 120.0° |
| C9 | C8 | N1 | H3 | 117.6° | 120.1° |
| C9 | C8 | N1 | C7 | 168.4° | 180.0° |
| C8 | C9 | O3 | H1 | 178.3° | 180.0° |
| C9 | C8 | H2 | H3 | 126.5° | 120.0° |
| C9 | C8 | N1 | H4 | 11.6° | 0.1° |
| N3 | C10 | N2 | C6 | 179.7° | 180.0° |
| C10 | N3 | H8 | H9 | 120.0° | 180.0° |
| C10 | N2 | C6 | C5 | 0.7° | 0.1° |
| C10 | N2 | C6 | C1 | 178.7° | 179.7° |
| N2 | C10 | N3 | H8 | 180.0° | 180.0° |
| N2 | C10 | N3 | H9 | 59.9° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.2° |
| C5 | C4 | C3 | C7 | 177.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.3° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | N2 | C1 | 179.4° | 179.8° |
| C5 | C6 | C1 | C2 | 1.1° | 0.2° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C5 | C6 | C1 | H7 | 178.9° | 180.0° |
| C4 | C3 | C7 | N1 | 31.7° | 179.7° |
| C4 | C3 | C7 | C2 | 176.1° | 179.7° |
| C4 | C3 | C7 | O1 | 152.4° | 0.3° |
| C4 | C3 | C2 | C1 | 2.5° | 0.3° |
| C4 | C3 | C2 | H5 | 177.5° | 179.7° |
| C8 | N1 | C7 | H4 | 180.0° | 180.0° |
| C8 | N1 | C7 | C3 | 178.6° | 180.0° |
| C8 | N1 | C7 | O1 | 2.7° | 0.0° |
| N1 | C8 | H2 | H3 | 126.6° | 120.0° |
| N1 | C7 | C3 | O1 | 175.9° | 179.9° |
| N1 | C7 | C3 | C2 | 144.4° | 0.0° |
| C7 | N1 | C8 | H2 | 73.9° | 60.0° |
| C7 | N1 | C8 | H3 | 50.8° | 59.9° |
| N2 | C6 | C1 | C2 | 179.5° | 180.0° |
| N2 | C6 | C1 | H7 | 0.5° | 0.2° |
| C6 | C1 | C2 | C3 | 2.5° | 0.0° |
| C6 | C1 | C2 | H7 | 180.0° | 179.8° |
| C6 | C1 | C2 | H5 | 177.6° | 179.9° |
| C7 | C3 | C2 | C1 | 178.4° | 180.0° |
| C3 | C7 | N1 | H4 | 1.4° | 0.0° |
| C7 | C3 | C2 | H5 | 1.6° | 0.0° |
| C7 | C3 | C4 | H6 | 3.0° | 0.1° |
| C2 | C3 | C7 | O1 | 31.5° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 178.9° | 179.7° |
| C3 | C2 | C1 | H7 | 177.6° | 179.7° |
| O1 | C7 | N1 | H4 | 177.3° | 180.0° |
| H2 | C8 | N1 | H4 | 106.1° | 120.0° |
| H3 | C8 | N1 | H4 | 129.2° | 120.0° |
| H5 | C2 | C1 | H7 | 2.4° | 0.3° |
