8MT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C4 | sing | 1.89Å | 1.88Å | |
| S | C4 | sing | 1.71Å | 1.72Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.73Å | Aromatic |
| N | N1 | sing | 1.37Å | 1.41Å | |
| N1 | C | sing | 1.35Å | 1.33Å | |
| C4 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.46Å | 1.47Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C1 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | BR | sing | 1.89Å | 1.87Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C4 | S | 119.3° | 124.5° |
| BR1 | C4 | C3 | 131.0° | 124.6° |
| C4 | S | C1 | 91.0° | 91.6° |
| S | C4 | C3 | 109.7° | 110.9° |
| S | C1 | C | 116.1° | 125.5° |
| S | C1 | C2 | 112.2° | 109.1° |
| N | N1 | C | 122.1° | 120.0° |
| N | N1 | H2 | 118.9° | 120.0° |
| N1 | N | H3 | 109.5° | 111.0° |
| N1 | N | H4 | 109.5° | 111.0° |
| N1 | C | C1 | 114.9° | 120.0° |
| N1 | C | O | 124.8° | 120.0° |
| C | N1 | H2 | 119.0° | 120.0° |
| C4 | C3 | C2 | 115.4° | 115.1° |
| C4 | C3 | BR | 125.7° | 122.5° |
| C1 | C | O | 120.3° | 120.0° |
| C | C1 | C2 | 131.7° | 125.5° |
| C1 | C2 | C3 | 111.7° | 113.3° |
| C1 | C2 | H1 | 124.1° | 123.3° |
| C2 | C3 | BR | 118.8° | 122.5° |
| C3 | C2 | H1 | 124.2° | 123.4° |
| H3 | N | H4 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C4 | S | C3 | 179.3° | 179.9° |
| BR1 | C4 | S | C1 | 179.5° | 179.9° |
| BR1 | C4 | C3 | C2 | 179.7° | 180.0° |
| BR1 | C4 | C3 | BR | 1.7° | 0.1° |
| C4 | S | C1 | C | 178.3° | 179.9° |
| C4 | S | C1 | C2 | 0.2° | 0.2° |
| S | C4 | C3 | C2 | 0.5° | 0.1° |
| S | C4 | C3 | BR | 177.5° | 180.0° |
| S | C1 | C | N1 | 0.6° | 0.1° |
| C1 | S | C4 | C3 | 0.2° | 0.0° |
| S | C1 | C | C2 | 178.1° | 179.9° |
| S | C1 | C | O | 178.3° | 180.0° |
| S | C1 | C2 | C3 | 0.4° | 0.2° |
| S | C1 | C2 | H1 | 179.6° | 180.0° |
| N | N1 | C | H2 | 180.0° | 180.0° |
| N | N1 | C | C1 | 176.8° | 180.0° |
| N | N1 | C | O | 2.1° | 0.0° |
| N1 | N | H3 | H4 | 120.0° | 123.9° |
| N1 | C | C1 | O | 178.9° | 180.0° |
| N1 | C | C1 | C2 | 178.7° | 180.0° |
| C | N1 | N | H3 | 180.0° | 56.1° |
| C | N1 | N | H4 | 60.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.2° |
| C4 | C3 | C2 | BR | 178.1° | 179.9° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 177.7° | 179.8° |
| C | C1 | C2 | H1 | 2.3° | 0.1° |
| C1 | C | N1 | H2 | 3.3° | 0.0° |
| O | C | C1 | C2 | 0.2° | 0.0° |
| O | C | N1 | H2 | 177.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | BR | 177.5° | 179.9° |
| BR | C3 | C2 | H1 | 2.5° | 0.1° |
| H2 | N1 | N | H3 | 0.0° | 123.9° |
| H2 | N1 | N | H4 | 120.1° | 0.0° |
