TJM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C3 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | S7 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.43Å | |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C5 | S7 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | N12 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.37Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.42Å | |
| N11 | N12 | sing | 1.28Å | 1.33Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C13 | N15 | sing | 1.35Å | 1.38Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 126.7° | 125.1° |
| C1 | C2 | S7 | 124.4° | 125.0° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C3 | C2 | S7 | 108.9° | 109.9° |
| C2 | C3 | C4 | 113.6° | 115.0° |
| C2 | C3 | H3 | 123.2° | 122.5° |
| C2 | S7 | C5 | 94.6° | 91.2° |
| C3 | C4 | C5 | 114.5° | 114.4° |
| C3 | C4 | C8 | 117.5° | 122.8° |
| C4 | C3 | H3 | 123.2° | 122.6° |
| C5 | C4 | C8 | 127.9° | 122.8° |
| C4 | C5 | C6 | 127.7° | 125.2° |
| C4 | C5 | S7 | 108.4° | 109.5° |
| C4 | C8 | C9 | 125.6° | 126.6° |
| C4 | C8 | N12 | 118.7° | 126.6° |
| C6 | C5 | S7 | 123.9° | 125.3° |
| C5 | C6 | H61C | 109.5° | 109.5° |
| C5 | C6 | H62C | 109.5° | 109.4° |
| C5 | C6 | H63C | 109.5° | 109.5° |
| C9 | C8 | N12 | 115.5° | 106.8° |
| C8 | C9 | C10 | 102.0° | 105.4° |
| C8 | C9 | H9 | 129.0° | 127.2° |
| C8 | N12 | N11 | 101.0° | 110.0° |
| C8 | N12 | H12 | 129.5° | 125.0° |
| C9 | C10 | N11 | 106.3° | 107.3° |
| C9 | C10 | C13 | 133.4° | 126.3° |
| C10 | C9 | H9 | 129.0° | 127.3° |
| N11 | C10 | C13 | 120.3° | 126.3° |
| C10 | N11 | N12 | 115.2° | 110.5° |
| C10 | C13 | O14 | 118.2° | 120.0° |
| C10 | C13 | N15 | 115.2° | 120.0° |
| N11 | N12 | H12 | 129.5° | 125.0° |
| O14 | C13 | N15 | 126.6° | 120.0° |
| C13 | N15 | H151 | 120.0° | 120.0° |
| C13 | N15 | H152 | 120.0° | 120.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.4° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H151 | N15 | H152 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | S7 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | S7 | C5 | 179.6° | 179.9° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | C8 | 179.2° | 180.0° |
| C3 | C2 | S7 | C5 | 0.4° | 0.3° |
| C3 | C2 | C1 | H11C | 179.9° | 90.0° |
| C3 | C2 | C1 | H12C | 60.1° | 150.0° |
| C3 | C2 | C1 | H13C | 59.9° | 30.0° |
| S7 | C2 | C3 | C4 | 0.6° | 0.2° |
| C2 | S7 | C5 | C4 | 0.1° | 0.3° |
| C2 | S7 | C5 | C6 | 180.0° | 180.0° |
| S7 | C2 | C1 | H11C | 0.0° | 90.3° |
| S7 | C2 | C1 | H12C | 120.0° | 29.7° |
| S7 | C2 | C1 | H13C | 120.0° | 149.7° |
| S7 | C2 | C3 | H3 | 179.3° | 179.7° |
| C3 | C4 | C5 | C8 | 178.4° | 180.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C5 | S7 | 0.2° | 0.3° |
| C3 | C4 | C8 | C9 | 145.3° | 40.0° |
| C3 | C4 | C8 | N12 | 29.8° | 139.7° |
| C4 | C5 | C6 | S7 | 179.8° | 179.7° |
| C5 | C4 | C8 | C9 | 33.1° | 140.0° |
| C5 | C4 | C8 | N12 | 151.8° | 40.3° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H61C | 179.8° | 90.0° |
| C4 | C5 | C6 | H62C | 59.8° | 150.0° |
| C4 | C5 | C6 | H63C | 60.2° | 30.0° |
| C8 | C4 | C5 | C6 | 1.2° | 0.0° |
| C8 | C4 | C5 | S7 | 178.6° | 179.7° |
| C4 | C8 | C9 | N12 | 175.2° | 179.7° |
| C4 | C8 | C9 | C10 | 175.2° | 180.0° |
| C4 | C8 | N12 | N11 | 176.3° | 179.9° |
| C8 | C4 | C3 | H3 | 0.8° | 0.0° |
| C4 | C8 | C9 | H9 | 4.7° | 0.0° |
| C4 | C8 | N12 | H12 | 3.7° | 0.0° |
| C5 | C6 | H61C | H62C | 120.0° | 119.9° |
| C5 | C6 | H61C | H63C | 120.0° | 120.0° |
| C5 | C6 | H62C | H63C | 120.0° | 120.0° |
| S7 | C5 | C6 | H61C | 0.0° | 89.7° |
| S7 | C5 | C6 | H62C | 120.0° | 30.3° |
| S7 | C5 | C6 | H63C | 120.0° | 150.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 0.7° | 0.0° |
| C8 | C9 | C10 | C13 | 180.0° | 180.0° |
| C9 | C8 | N12 | N11 | 0.8° | 0.4° |
| C9 | C8 | N12 | H12 | 179.3° | 179.8° |
| N12 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | N12 | N11 | C10 | 1.3° | 0.4° |
| C8 | N12 | N11 | H12 | 180.0° | 179.8° |
| N12 | C8 | C9 | H9 | 180.0° | 179.8° |
| C9 | C10 | N11 | C13 | 179.3° | 180.0° |
| C9 | C10 | N11 | N12 | 1.4° | 0.2° |
| C9 | C10 | C13 | O14 | 169.8° | 0.0° |
| C9 | C10 | C13 | N15 | 10.4° | 180.0° |
| N11 | C10 | C13 | O14 | 9.3° | 180.0° |
| N11 | C10 | C13 | N15 | 170.5° | 0.0° |
| N11 | C10 | C9 | H9 | 179.3° | 180.0° |
| C10 | N11 | N12 | H12 | 178.8° | 179.8° |
| C13 | C10 | N11 | N12 | 179.3° | 179.8° |
| C10 | C13 | O14 | N15 | 179.8° | 180.0° |
| C13 | C10 | C9 | H9 | 0.1° | 0.0° |
| C10 | C13 | N15 | H151 | 179.8° | 0.0° |
| C10 | C13 | N15 | H152 | 0.2° | 180.0° |
| O14 | C13 | N15 | H151 | 0.0° | 180.0° |
| O14 | C13 | N15 | H152 | 180.0° | 0.0° |
| C13 | N15 | H151 | H152 | 180.0° | 180.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.1° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
