M2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.40Å | 1.43Å | |
| N2 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.4° | 120.1° |
| C8 | C7 | C6 | 120.0° | 120.2° |
| C8 | C7 | H8 | 120.0° | 119.9° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | C4 | 119.1° | 119.9° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 120.5° | 120.1° |
| C7 | C6 | C5 | 120.3° | 120.1° |
| C7 | C6 | H7 | 119.8° | 120.0° |
| C6 | C7 | H8 | 120.0° | 119.9° |
| C9 | C4 | C5 | 120.6° | 119.9° |
| C9 | C4 | N3 | 119.9° | 120.0° |
| C4 | C9 | H10 | 120.4° | 120.0° |
| C6 | C5 | C4 | 119.4° | 119.9° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | H7 | 119.8° | 120.0° |
| C5 | C4 | N3 | 119.4° | 120.1° |
| C4 | C5 | H6 | 120.3° | 120.1° |
| C4 | N3 | N2 | 119.5° | 126.0° |
| C4 | N3 | C10 | 128.6° | 126.0° |
| N3 | N2 | C3 | 105.7° | 108.2° |
| N2 | N3 | C10 | 111.8° | 107.9° |
| N2 | C3 | C2 | 110.7° | 108.3° |
| N2 | C3 | H5 | 124.7° | 125.9° |
| N3 | C10 | C2 | 105.1° | 107.7° |
| N3 | C10 | C11 | 126.0° | 126.2° |
| C3 | C2 | C10 | 106.7° | 107.9° |
| C3 | C2 | S1 | 126.9° | 126.0° |
| C2 | C3 | H5 | 124.7° | 125.9° |
| C2 | C10 | C11 | 128.9° | 126.2° |
| C10 | C2 | S1 | 126.4° | 126.0° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C2 | S1 | O2 | 104.1° | 106.4° |
| C2 | S1 | O1 | 107.9° | 106.4° |
| C2 | S1 | N1 | 111.7° | 107.2° |
| O2 | S1 | O1 | 121.1° | 123.1° |
| O2 | S1 | N1 | 108.1° | 106.4° |
| O1 | S1 | N1 | 104.1° | 106.4° |
| S1 | N1 | C1 | 117.4° | 120.0° |
| S1 | N1 | H4 | 107.5° | 120.0° |
| C1 | N1 | H4 | 107.5° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H13 | C11 | H11 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.1° | 0.6° |
| C8 | C7 | C6 | C5 | 2.6° | 0.1° |
| C8 | C7 | C6 | H7 | 177.4° | 180.0° |
| C7 | C8 | C9 | H10 | 179.0° | 179.9° |
| C9 | C8 | C7 | C6 | 1.6° | 0.4° |
| C8 | C9 | C4 | H10 | 180.0° | 179.5° |
| C8 | C9 | C4 | C5 | 1.5° | 0.6° |
| C8 | C9 | C4 | N3 | 179.9° | 179.8° |
| C9 | C8 | C7 | H8 | 178.4° | 179.8° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 3.0° | 0.1° |
| C7 | C6 | C5 | H6 | 177.0° | 179.9° |
| C6 | C7 | C8 | H9 | 178.4° | 180.0° |
| C9 | C4 | C5 | C6 | 2.4° | 0.3° |
| C9 | C4 | C5 | N3 | 178.4° | 179.6° |
| C9 | C4 | N3 | N2 | 50.5° | 144.4° |
| C9 | C4 | N3 | C10 | 126.3° | 35.4° |
| C9 | C4 | C5 | H6 | 177.6° | 179.8° |
| C4 | C9 | C8 | H9 | 178.9° | 179.7° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | N3 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 177.4° | 180.0° |
| C5 | C4 | N3 | N2 | 131.0° | 35.2° |
| C5 | C4 | N3 | C10 | 52.1° | 145.0° |
| C4 | C5 | C6 | H7 | 177.0° | 180.0° |
| C5 | C4 | C9 | H10 | 178.5° | 179.9° |
| C4 | N3 | N2 | C10 | 177.4° | 179.8° |
| C4 | N3 | N2 | C3 | 178.5° | 179.8° |
| C4 | N3 | C10 | C2 | 178.0° | 179.9° |
| C4 | N3 | C10 | C11 | 2.5° | 0.1° |
| N3 | C4 | C5 | H6 | 0.9° | 0.2° |
| N3 | C4 | C9 | H10 | 0.1° | 0.3° |
| N3 | N2 | C3 | C2 | 0.9° | 0.4° |
| N2 | N3 | C10 | C2 | 0.9° | 0.2° |
| N2 | N3 | C10 | C11 | 179.5° | 179.7° |
| N3 | N2 | C3 | H5 | 179.1° | 179.9° |
| C3 | N2 | N3 | C10 | 1.2° | 0.4° |
| N2 | C3 | C2 | H5 | 180.0° | 179.7° |
| N2 | C3 | C2 | C10 | 0.4° | 0.3° |
| N2 | C3 | C2 | S1 | 178.7° | 179.6° |
| N3 | C10 | C2 | C3 | 0.3° | 0.0° |
| N3 | C10 | C2 | C11 | 179.5° | 180.0° |
| N3 | C10 | C2 | S1 | 179.4° | 179.9° |
| N3 | C10 | C11 | H13 | 90.3° | 94.1° |
| N3 | C10 | C11 | H11 | 149.8° | 146.0° |
| N3 | C10 | C11 | H12 | 29.7° | 25.9° |
| C3 | C2 | C10 | S1 | 179.1° | 179.9° |
| C3 | C2 | C10 | C11 | 179.9° | 180.0° |
| C3 | C2 | S1 | O2 | 12.7° | 2.2° |
| C3 | C2 | S1 | O1 | 142.6° | 130.7° |
| C3 | C2 | S1 | N1 | 103.6° | 115.7° |
| C10 | C2 | S1 | O2 | 166.2° | 177.7° |
| C10 | C2 | S1 | O1 | 36.3° | 49.4° |
| C10 | C2 | S1 | N1 | 77.5° | 64.1° |
| C10 | C2 | C3 | H5 | 179.6° | 180.0° |
| C2 | C10 | C11 | H13 | 90.3° | 85.9° |
| C2 | C10 | C11 | H11 | 29.7° | 34.1° |
| C2 | C10 | C11 | H12 | 149.7° | 154.1° |
| C11 | C10 | C2 | S1 | 1.0° | 0.1° |
| C10 | C11 | H13 | H11 | 120.0° | 119.9° |
| C10 | C11 | H13 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C2 | S1 | O2 | O1 | 121.4° | 122.9° |
| C2 | S1 | O2 | N1 | 118.8° | 114.1° |
| C2 | S1 | O1 | N1 | 118.7° | 114.1° |
| C2 | S1 | N1 | C1 | 41.3° | 64.3° |
| C2 | S1 | N1 | H4 | 79.8° | 115.5° |
| S1 | C2 | C3 | H5 | 1.2° | 0.1° |
| O2 | S1 | O1 | N1 | 121.7° | 123.0° |
| O2 | S1 | N1 | C1 | 72.6° | 49.2° |
| O2 | S1 | N1 | H4 | 166.3° | 131.0° |
| O1 | S1 | N1 | C1 | 157.4° | 177.8° |
| O1 | S1 | N1 | H4 | 36.3° | 1.9° |
| S1 | N1 | C1 | H4 | 121.1° | 179.8° |
| S1 | N1 | C1 | H2 | 180.0° | 64.7° |
| S1 | N1 | C1 | H3 | 60.0° | 55.4° |
| S1 | N1 | C1 | H1 | 60.0° | 175.3° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| H4 | N1 | C1 | H2 | 58.9° | 115.1° |
| H4 | N1 | C1 | H3 | 178.8° | 124.9° |
| H4 | N1 | C1 | H1 | 61.2° | 4.9° |
| H6 | C5 | C6 | H7 | 3.0° | 0.1° |
| H7 | C6 | C7 | H8 | 2.6° | 0.1° |
| H8 | C7 | C8 | H9 | 1.7° | 0.1° |
| H9 | C8 | C9 | H10 | 1.1° | 0.2° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H13 | C11 | H11 | H12 | 120.0° | 120.1° |
