4MT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S10 | C9 | doub | 1.60Å | 1.68Å | |
| C7 | N8 | sing | 1.47Å | 1.43Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | N8 | sing | 1.35Å | 1.42Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S10 | C9 | N8 | 121.2° | 120.0° |
| S10 | C9 | H8 | 119.4° | 120.0° |
| N8 | C7 | C6 | 106.4° | 109.5° |
| C7 | N8 | C9 | 120.4° | 120.0° |
| N8 | C7 | H6 | 110.2° | 109.5° |
| N8 | C7 | H7 | 110.2° | 109.5° |
| C7 | N8 | H12 | 119.8° | 120.0° |
| C7 | C6 | C5 | 111.6° | 109.5° |
| C7 | C6 | H4 | 108.9° | 109.4° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| C6 | C7 | H6 | 110.3° | 109.4° |
| C6 | C7 | H7 | 110.2° | 109.5° |
| N8 | C9 | H8 | 119.4° | 120.0° |
| C9 | N8 | H12 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | C11 | 119.4° | 119.9° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 109.0° | 109.5° |
| C4 | C5 | C11 | 120.3° | 120.1° |
| C5 | C4 | C3 | 119.6° | 120.1° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C5 | C11 | C12 | 120.3° | 120.0° |
| C5 | C11 | H10 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.0° | 119.9° |
| C4 | C3 | H2 | 120.0° | 120.1° |
| C3 | C4 | H3 | 120.2° | 120.0° |
| C11 | C12 | C2 | 119.6° | 119.9° |
| C12 | C11 | H10 | 119.8° | 119.9° |
| C11 | C12 | H11 | 120.2° | 120.0° |
| C3 | C2 | C12 | 120.3° | 119.9° |
| C3 | C2 | O1 | 120.3° | 120.1° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C12 | C2 | O1 | 119.4° | 120.0° |
| C2 | C12 | H11 | 120.2° | 120.1° |
| C2 | O1 | H1 | 109.5° | 113.9° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S10 | C9 | N8 | C7 | 8.5° | 0.1° |
| S10 | C9 | N8 | H8 | 180.0° | 179.9° |
| S10 | C9 | N8 | H12 | 171.5° | 180.0° |
| N8 | C7 | C6 | H6 | 119.5° | 120.0° |
| N8 | C7 | C6 | H7 | 119.5° | 120.0° |
| C7 | N8 | C9 | H12 | 180.0° | 179.9° |
| N8 | C7 | C6 | C5 | 52.5° | 180.0° |
| N8 | C7 | C6 | H4 | 172.8° | 60.0° |
| N8 | C7 | C6 | H5 | 67.9° | 60.0° |
| N8 | C7 | H6 | H7 | 121.4° | 120.0° |
| C7 | N8 | C9 | H8 | 171.5° | 180.0° |
| C6 | C7 | N8 | C9 | 111.7° | 179.9° |
| C7 | C6 | C5 | H4 | 120.3° | 119.9° |
| C7 | C6 | C5 | H5 | 120.3° | 120.1° |
| C7 | C6 | C5 | C4 | 72.0° | 90.0° |
| C7 | C6 | C5 | C11 | 108.9° | 89.9° |
| C7 | C6 | H4 | H5 | 119.0° | 120.0° |
| C6 | C7 | H6 | H7 | 121.4° | 120.0° |
| C6 | C7 | N8 | H12 | 68.3° | 0.0° |
| C9 | N8 | C7 | H6 | 128.8° | 60.0° |
| C9 | N8 | C7 | H7 | 7.9° | 60.1° |
| C6 | C5 | C4 | C11 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 179.2° | 180.0° |
| C6 | C5 | C11 | C12 | 179.4° | 179.7° |
| C6 | C5 | C4 | H3 | 0.9° | 0.1° |
| C5 | C6 | H4 | H5 | 119.1° | 120.0° |
| C5 | C6 | C7 | H6 | 67.1° | 60.0° |
| C5 | C6 | C7 | H7 | 172.0° | 60.0° |
| C6 | C5 | C11 | H10 | 0.7° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C11 | C12 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 48.3° | 150.1° |
| C4 | C5 | C6 | H5 | 167.7° | 30.0° |
| C4 | C5 | C11 | H10 | 179.8° | 180.0° |
| C11 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C11 | C12 | H10 | 180.0° | 179.7° |
| C5 | C11 | C12 | C2 | 0.2° | 0.6° |
| C11 | C5 | C4 | H3 | 180.0° | 180.0° |
| C11 | C5 | C6 | H4 | 130.8° | 30.0° |
| C11 | C5 | C6 | H5 | 11.4° | 150.0° |
| C5 | C11 | C12 | H11 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C12 | 0.2° | 0.3° |
| C4 | C3 | C2 | O1 | 179.2° | 180.0° |
| C11 | C12 | C2 | C3 | 0.0° | 0.6° |
| C11 | C12 | C2 | H11 | 180.0° | 179.4° |
| C11 | C12 | C2 | O1 | 179.0° | 179.7° |
| C3 | C2 | C12 | O1 | 179.0° | 179.7° |
| C3 | C2 | O1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C2 | C12 | H11 | 180.0° | 180.0° |
| C12 | C2 | O1 | H1 | 1.0° | 90.3° |
| C12 | C2 | C3 | H2 | 179.8° | 179.7° |
| C2 | C12 | C11 | H10 | 179.8° | 179.7° |
| O1 | C2 | C3 | H2 | 0.8° | 0.0° |
| O1 | C2 | C12 | H11 | 1.0° | 0.3° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H4 | C6 | C7 | H6 | 53.3° | 180.0° |
| H4 | C6 | C7 | H7 | 67.7° | 60.0° |
| H5 | C6 | C7 | H6 | 172.6° | 60.0° |
| H5 | C6 | C7 | H7 | 51.6° | 180.0° |
| H6 | C7 | N8 | H12 | 51.2° | 119.9° |
| H7 | C7 | N8 | H12 | 172.1° | 120.0° |
| H8 | C9 | N8 | H12 | 8.5° | 0.1° |
| H10 | C11 | C12 | H11 | 0.2° | 0.3° |
