TMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.74Å | 1.74Å | Aromatic |
| C1 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.38Å | |
| S2 | C5 | sing | 1.79Å | 1.77Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.31Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.36Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | N8 | sing | 1.48Å | 1.47Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C7 | O10 | doub | 1.22Å | 1.23Å | |
| N8 | O11 | sing | 1.22Å | 1.22Å | |
| N8 | O12 | doub | 1.22Å | 1.22Å | |
| N9 | C13 | sing | 1.47Å | 1.47Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | O20 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S2 | C1 | N3 | 102.7° | 102.1° |
| S2 | C1 | N4 | 129.1° | 128.9° |
| C1 | S2 | C5 | 96.9° | 97.5° |
| N3 | C1 | N4 | 128.1° | 129.0° |
| C1 | N3 | C6 | 120.7° | 121.2° |
| C1 | N4 | C7 | 123.0° | 120.0° |
| C1 | N4 | HN4 | 107.4° | 120.0° |
| S2 | C5 | C6 | 101.2° | 100.7° |
| S2 | C5 | N8 | 128.4° | 129.6° |
| N3 | C6 | C5 | 118.5° | 118.5° |
| N3 | C6 | H6 | 119.1° | 120.7° |
| C7 | N4 | HN4 | 107.4° | 120.0° |
| N4 | C7 | N9 | 117.6° | 120.0° |
| N4 | C7 | O10 | 121.3° | 120.0° |
| C6 | C5 | N8 | 130.4° | 129.6° |
| C5 | C6 | H6 | 122.5° | 120.8° |
| C5 | N8 | O11 | 120.2° | 120.0° |
| C5 | N8 | O12 | 119.5° | 120.1° |
| N9 | C7 | O10 | 121.1° | 120.0° |
| C7 | N9 | C13 | 122.4° | 120.0° |
| C7 | N9 | HN9 | 114.6° | 120.0° |
| O11 | N8 | O12 | 120.3° | 120.0° |
| C13 | N9 | HN9 | 123.0° | 120.0° |
| N9 | C13 | C14 | 109.6° | 109.5° |
| N9 | C13 | H131 | 112.2° | 109.4° |
| N9 | C13 | H132 | 112.2° | 109.5° |
| C14 | C13 | H131 | 112.2° | 109.5° |
| C14 | C13 | H132 | 112.1° | 109.5° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | C16 | 119.5° | 120.0° |
| H131 | C13 | H132 | 98.3° | 109.4° |
| C15 | C14 | C16 | 120.2° | 120.1° |
| C14 | C15 | C17 | 120.0° | 120.1° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C14 | C16 | C18 | 120.0° | 120.0° |
| C14 | C16 | H16 | 120.1° | 120.0° |
| C17 | C15 | H15 | 119.7° | 119.9° |
| C15 | C17 | C19 | 119.9° | 119.9° |
| C15 | C17 | H17 | 119.5° | 120.1° |
| C18 | C16 | H16 | 119.8° | 120.0° |
| C16 | C18 | C19 | 120.2° | 120.0° |
| C16 | C18 | H18 | 119.3° | 120.0° |
| C19 | C17 | H17 | 120.5° | 120.0° |
| C17 | C19 | C18 | 119.6° | 119.9° |
| C17 | C19 | O20 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.6° | 120.0° |
| C18 | C19 | O20 | 120.3° | 120.0° |
| C19 | O20 | C21 | 108.7° | 106.8° |
| O20 | C21 | H211 | 112.5° | 109.5° |
| O20 | C21 | H212 | 108.7° | 109.5° |
| O20 | C21 | H213 | 112.5° | 109.5° |
| H211 | C21 | H212 | 112.5° | 109.5° |
| H211 | C21 | H213 | 97.9° | 109.4° |
| H212 | C21 | H213 | 112.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2 | C1 | N3 | N4 | 179.4° | 179.7° |
| S2 | C1 | N3 | C6 | 0.2° | 0.5° |
| S2 | C1 | N4 | C7 | 5.2° | 180.0° |
| S2 | C1 | N4 | HN4 | 130.5° | 0.1° |
| C1 | S2 | C5 | C6 | 0.4° | 0.0° |
| C1 | S2 | C5 | N8 | 179.4° | 180.0° |
| N3 | C1 | S2 | C5 | 0.3° | 0.2° |
| N3 | C1 | N4 | C7 | 174.0° | 0.4° |
| N3 | C1 | N4 | HN4 | 48.8° | 179.7° |
| C1 | N3 | C6 | C5 | 0.1° | 0.5° |
| C1 | N3 | C6 | H6 | 179.9° | 179.7° |
| N4 | C1 | S2 | C5 | 179.1° | 180.0° |
| N4 | C1 | N3 | C6 | 179.2° | 179.8° |
| C1 | N4 | C7 | HN4 | 125.3° | 179.9° |
| C1 | N4 | C7 | N9 | 178.9° | 180.0° |
| C1 | N4 | C7 | O10 | 0.7° | 0.0° |
| S2 | C5 | C6 | N3 | 0.3° | 0.3° |
| S2 | C5 | C6 | N8 | 179.8° | 180.0° |
| S2 | C5 | C6 | H6 | 179.7° | 180.0° |
| S2 | C5 | N8 | O11 | 156.4° | 179.9° |
| S2 | C5 | N8 | O12 | 22.6° | 0.0° |
| N3 | C6 | C5 | H6 | 180.0° | 179.7° |
| N3 | C6 | C5 | N8 | 179.5° | 179.7° |
| N4 | C7 | N9 | O10 | 179.7° | 180.0° |
| N4 | C7 | N9 | C13 | 179.8° | 180.0° |
| N4 | C7 | N9 | HN9 | 0.2° | 0.0° |
| HN4 | N4 | C7 | N9 | 53.7° | 0.1° |
| HN4 | N4 | C7 | O10 | 126.0° | 180.0° |
| C6 | C5 | N8 | O11 | 23.3° | 0.1° |
| C6 | C5 | N8 | O12 | 157.6° | 180.0° |
| N8 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | N8 | O11 | O12 | 179.0° | 179.9° |
| C7 | N9 | C13 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C13 | C14 | 91.7° | 180.0° |
| C7 | N9 | C13 | H131 | 33.5° | 60.0° |
| C7 | N9 | C13 | H132 | 143.0° | 60.0° |
| O10 | C7 | N9 | C13 | 0.2° | 0.0° |
| O10 | C7 | N9 | HN9 | 179.9° | 180.0° |
| N9 | C13 | C14 | H131 | 125.3° | 120.0° |
| N9 | C13 | C14 | H132 | 125.3° | 120.1° |
| N9 | C13 | H131 | H132 | 118.1° | 120.0° |
| N9 | C13 | C14 | C15 | 39.0° | 90.0° |
| N9 | C13 | C14 | C16 | 140.9° | 89.9° |
| HN9 | N9 | C13 | C14 | 88.2° | 0.0° |
| HN9 | N9 | C13 | H131 | 146.5° | 120.0° |
| HN9 | N9 | C13 | H132 | 37.0° | 120.0° |
| C14 | C13 | H131 | H132 | 118.1° | 120.0° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 0.2° | 0.0° |
| C13 | C14 | C16 | C18 | 179.8° | 179.7° |
| C13 | C14 | C16 | H16 | 0.2° | 0.0° |
| H131 | C13 | C14 | C15 | 164.3° | 150.0° |
| H131 | C13 | C14 | C16 | 15.7° | 30.0° |
| H132 | C13 | C14 | C15 | 86.3° | 30.0° |
| H132 | C13 | C14 | C16 | 93.8° | 150.0° |
| C14 | C15 | C17 | H15 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 0.1° | 0.2° |
| C15 | C14 | C16 | H16 | 179.9° | 180.0° |
| C14 | C15 | C17 | C19 | 0.1° | 0.0° |
| C14 | C15 | C17 | H17 | 179.9° | 180.0° |
| C16 | C14 | C15 | C17 | 0.1° | 0.0° |
| C16 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C16 | C18 | H16 | 180.0° | 179.7° |
| C14 | C16 | C18 | C19 | 0.0° | 0.5° |
| C14 | C16 | C18 | H18 | 179.9° | 180.0° |
| C15 | C17 | C19 | H17 | 180.0° | 180.0° |
| C15 | C17 | C19 | C18 | 0.0° | 0.2° |
| C15 | C17 | C19 | O20 | 179.7° | 180.0° |
| H15 | C15 | C17 | C19 | 180.0° | 180.0° |
| H15 | C15 | C17 | H17 | 0.1° | 0.0° |
| C16 | C18 | C19 | C17 | 0.0° | 0.5° |
| C16 | C18 | C19 | H18 | 180.0° | 179.5° |
| C16 | C18 | C19 | O20 | 179.7° | 179.7° |
| H16 | C16 | C18 | C19 | 179.9° | 179.8° |
| H16 | C16 | C18 | H18 | 0.1° | 0.3° |
| C17 | C19 | C18 | O20 | 179.7° | 179.8° |
| C17 | C19 | C18 | H18 | 180.0° | 180.0° |
| C17 | C19 | O20 | C21 | 92.0° | 180.0° |
| H17 | C17 | C19 | C18 | 180.0° | 179.7° |
| H17 | C17 | C19 | O20 | 0.2° | 0.0° |
| C18 | C19 | O20 | C21 | 88.2° | 0.3° |
| H18 | C18 | C19 | O20 | 0.2° | 0.2° |
| C19 | O20 | C21 | H211 | 54.7° | 180.0° |
| C19 | O20 | C21 | H212 | 180.0° | 60.0° |
| C19 | O20 | C21 | H213 | 54.7° | 60.0° |
| O20 | C21 | H211 | H212 | 123.2° | 120.0° |
| O20 | C21 | H211 | H213 | 118.4° | 120.0° |
| O20 | C21 | H212 | H213 | 125.3° | 120.0° |
| H211 | C21 | H212 | H213 | 109.4° | 119.9° |
