BTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C1 | sing | 1.39Å | 1.40Å | |
| N7 | S8 | sing | 1.55Å | 1.69Å | Aromatic |
| N7 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| S8 | N9 | sing | 1.56Å | 1.70Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.46Å | 1.53Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| N9 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C1 | C2 | 115.3° | 120.1° |
| N10 | C1 | C6 | 129.2° | 120.1° |
| C1 | N10 | H1 | 109.5° | 120.0° |
| C1 | N10 | H2 | 109.5° | 120.0° |
| S8 | N7 | C2 | 105.3° | 109.4° |
| N7 | S8 | N9 | 98.1° | 100.2° |
| N7 | C2 | C1 | 125.6° | 131.0° |
| N7 | C2 | C3 | 117.2° | 110.5° |
| S8 | N9 | C3 | 111.1° | 109.4° |
| C2 | C1 | C6 | 115.4° | 119.8° |
| C1 | C2 | C3 | 117.2° | 118.5° |
| C1 | C6 | C5 | 126.7° | 121.4° |
| C1 | C6 | H3 | 116.6° | 119.3° |
| C2 | C3 | N9 | 107.8° | 110.5° |
| C2 | C3 | C4 | 122.9° | 118.6° |
| C6 | C5 | C4 | 119.9° | 121.7° |
| C5 | C6 | H3 | 116.7° | 119.3° |
| C6 | C5 | H4 | 120.0° | 119.1° |
| N9 | C3 | C4 | 129.2° | 130.9° |
| C3 | C4 | C5 | 117.8° | 120.0° |
| C3 | C4 | H5 | 121.1° | 120.0° |
| C4 | C5 | H4 | 120.0° | 119.1° |
| C5 | C4 | H5 | 121.1° | 120.0° |
| H1 | N10 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C1 | C2 | N7 | 3.4° | 0.7° |
| N10 | C1 | C2 | C6 | 177.0° | 179.7° |
| N10 | C1 | C2 | C3 | 178.4° | 179.8° |
| N10 | C1 | C6 | C5 | 177.4° | 180.0° |
| C1 | N10 | H1 | H2 | 120.0° | 179.7° |
| N10 | C1 | C6 | H3 | 2.5° | 0.0° |
| S8 | N7 | C2 | C1 | 178.3° | 179.5° |
| S8 | N7 | C2 | C3 | 3.4° | 0.4° |
| N7 | S8 | N9 | C3 | 6.9° | 0.0° |
| C2 | N7 | S8 | N9 | 5.7° | 0.2° |
| N7 | C2 | C1 | C3 | 178.2° | 179.1° |
| N7 | C2 | C1 | C6 | 179.6° | 179.6° |
| N7 | C2 | C3 | N9 | 1.3° | 0.4° |
| N7 | C2 | C3 | C4 | 178.8° | 179.8° |
| S8 | N9 | C3 | C2 | 5.5° | 0.2° |
| S8 | N9 | C3 | C4 | 177.3° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.3° |
| C1 | C2 | C3 | N9 | 177.1° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | N10 | H1 | 180.0° | 0.0° |
| C2 | C1 | N10 | H2 | 60.0° | 179.7° |
| C2 | C1 | C6 | H3 | 179.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.4° | 0.5° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | N10 | H1 | 3.5° | 179.7° |
| C6 | C1 | N10 | H2 | 123.5° | 0.0° |
| C1 | C6 | C5 | H4 | 179.3° | 180.0° |
| C2 | C3 | N9 | C4 | 177.3° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.3° |
| C2 | C3 | C4 | H5 | 178.9° | 179.8° |
| C6 | C5 | C4 | C3 | 1.6° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 178.4° | 180.0° |
| N9 | C3 | C4 | C5 | 178.1° | 180.0° |
| N9 | C3 | C4 | H5 | 2.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 178.3° | 180.0° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| H3 | C6 | C5 | H4 | 0.6° | 0.0° |
| H4 | C5 | C4 | H5 | 1.7° | 0.0° |
