TXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.51Å | 1.43Å | |
| C7 | C6 | doub | 1.33Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C6 | C2 | sing | 1.48Å | 1.52Å | |
| C6 | N2 | sing | 1.39Å | 1.43Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | N2 | sing | 1.47Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.46Å | 1.45Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C7 | HC71 | sing | 1.08Å | 1.08Å | |
| C8 | HC82 | sing | 1.09Å | 1.10Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C9 | HC91 | sing | 1.09Å | 1.10Å | |
| C9 | HC92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 107.3° | 108.9° |
| C7 | C8 | C9 | 106.6° | 104.1° |
| C8 | C7 | HC71 | 126.3° | 125.5° |
| C7 | C8 | HC82 | 110.2° | 110.5° |
| C7 | C8 | HC81 | 110.2° | 110.5° |
| C7 | C6 | C2 | 125.0° | 123.2° |
| C7 | C6 | N2 | 109.0° | 113.5° |
| C6 | C7 | HC71 | 126.4° | 125.5° |
| C8 | C9 | N2 | 105.9° | 104.2° |
| C9 | C8 | HC82 | 110.2° | 110.7° |
| C9 | C8 | HC81 | 110.2° | 110.3° |
| C8 | C9 | HC91 | 110.4° | 110.6° |
| C8 | C9 | HC92 | 110.4° | 110.5° |
| C2 | C6 | N2 | 125.8° | 123.3° |
| C6 | C2 | C1 | 119.9° | 120.6° |
| C6 | C2 | C3 | 120.4° | 120.5° |
| C6 | N2 | C9 | 107.7° | 109.2° |
| C6 | N2 | C10 | 126.7° | 125.4° |
| C2 | C1 | N1 | 120.4° | 120.6° |
| C1 | C2 | C3 | 119.8° | 118.9° |
| C2 | C1 | HC1 | 119.8° | 119.6° |
| C1 | N1 | C5 | 121.6° | 121.9° |
| N1 | C1 | HC1 | 119.8° | 119.8° |
| C2 | C3 | C4 | 118.3° | 118.2° |
| C2 | C3 | HC3 | 120.9° | 120.9° |
| N1 | C5 | C4 | 121.3° | 121.0° |
| N1 | C5 | HC5 | 119.4° | 119.5° |
| C9 | N2 | C10 | 125.5° | 125.4° |
| N2 | C9 | HC91 | 110.4° | 110.8° |
| N2 | C9 | HC92 | 110.3° | 110.2° |
| C3 | C4 | C5 | 118.8° | 119.4° |
| C4 | C3 | HC3 | 120.9° | 120.9° |
| C3 | C4 | HC4 | 120.6° | 120.3° |
| C5 | C4 | HC4 | 120.6° | 120.3° |
| C4 | C5 | HC5 | 119.4° | 119.5° |
| N2 | C10 | H101 | 109.5° | 109.5° |
| N2 | C10 | H103 | 109.5° | 109.5° |
| N2 | C10 | H102 | 109.5° | 109.5° |
| HC82 | C8 | HC81 | 109.5° | 110.6° |
| HC91 | C9 | HC92 | 109.5° | 110.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H103 | C10 | H102 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | HC71 | 180.0° | 179.8° |
| C7 | C8 | C9 | HC82 | 119.5° | 118.7° |
| C7 | C8 | C9 | HC81 | 119.5° | 118.5° |
| C8 | C7 | C6 | C2 | 171.5° | 180.0° |
| C8 | C7 | C6 | N2 | 14.3° | 0.0° |
| C7 | C8 | C9 | N2 | 16.9° | 0.4° |
| C7 | C8 | HC82 | HC81 | 121.3° | 122.6° |
| C7 | C8 | C9 | HC91 | 136.4° | 118.7° |
| C7 | C8 | C9 | HC92 | 102.5° | 118.7° |
| C6 | C7 | C8 | C9 | 18.8° | 0.2° |
| C7 | C6 | C2 | N2 | 173.3° | 180.0° |
| C7 | C6 | C2 | C1 | 59.2° | 47.7° |
| C7 | C6 | C2 | C3 | 120.9° | 132.4° |
| C7 | C6 | N2 | C9 | 3.2° | 0.3° |
| C7 | C6 | N2 | C10 | 176.5° | 180.0° |
| C6 | C7 | C8 | HC82 | 100.7° | 118.7° |
| C6 | C7 | C8 | HC81 | 138.3° | 118.6° |
| C8 | C9 | N2 | C6 | 8.0° | 0.4° |
| C8 | C9 | N2 | HC91 | 119.5° | 118.9° |
| C8 | C9 | N2 | HC92 | 119.5° | 118.5° |
| C8 | C9 | N2 | C10 | 172.3° | 179.9° |
| C9 | C8 | C7 | HC71 | 161.2° | 180.0° |
| C9 | C8 | HC82 | HC81 | 121.3° | 122.6° |
| C8 | C9 | HC91 | HC92 | 121.7° | 122.6° |
| C6 | C2 | C1 | C3 | 179.9° | 180.0° |
| C6 | C2 | C1 | N1 | 180.0° | 180.0° |
| C2 | C6 | N2 | C9 | 177.4° | 179.8° |
| C6 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C6 | N2 | C10 | 2.3° | 0.1° |
| C6 | C2 | C1 | HC1 | 0.0° | 0.0° |
| C6 | C2 | C3 | HC3 | 0.0° | 0.1° |
| C2 | C6 | C7 | HC71 | 8.5° | 0.2° |
| N2 | C6 | C2 | C1 | 114.1° | 132.4° |
| N2 | C6 | C2 | C3 | 65.8° | 47.6° |
| C6 | N2 | C9 | C10 | 179.7° | 179.7° |
| N2 | C6 | C7 | HC71 | 165.7° | 179.8° |
| C6 | N2 | C9 | HC91 | 127.5° | 118.5° |
| C6 | N2 | C9 | HC92 | 111.4° | 118.9° |
| C6 | N2 | C10 | H101 | 180.0° | 5.3° |
| C6 | N2 | C10 | H103 | 60.0° | 114.7° |
| C6 | N2 | C10 | H102 | 60.0° | 125.2° |
| C2 | C1 | N1 | HC1 | 180.0° | 180.0° |
| C2 | C1 | N1 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.9° | 180.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N1 | C5 | C4 | 0.2° | 0.0° |
| C1 | N1 | C5 | HC5 | 179.8° | 180.0° |
| C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | HC1 | 179.9° | 180.0° |
| C2 | C3 | C4 | HC4 | 179.9° | 180.0° |
| N1 | C5 | C4 | C3 | 0.2° | 0.0° |
| N1 | C5 | C4 | HC5 | 180.0° | 180.0° |
| C5 | N1 | C1 | HC1 | 179.9° | 180.0° |
| N1 | C5 | C4 | HC4 | 179.8° | 180.0° |
| N2 | C9 | C8 | HC82 | 102.6° | 118.4° |
| N2 | C9 | C8 | HC81 | 136.5° | 118.9° |
| N2 | C9 | HC91 | HC92 | 121.6° | 122.4° |
| C9 | N2 | C10 | H101 | 0.3° | 174.4° |
| C9 | N2 | C10 | H103 | 119.7° | 65.6° |
| C9 | N2 | C10 | H102 | 120.3° | 54.5° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
| C3 | C4 | C5 | HC5 | 179.8° | 180.0° |
| C5 | C4 | C3 | HC3 | 179.9° | 180.0° |
| C10 | N2 | C9 | HC91 | 52.8° | 61.2° |
| C10 | N2 | C9 | HC92 | 68.3° | 61.4° |
| N2 | C10 | H101 | H103 | 120.0° | 120.0° |
| N2 | C10 | H101 | H102 | 120.0° | 120.0° |
| N2 | C10 | H103 | H102 | 120.0° | 120.0° |
| HC3 | C3 | C4 | HC4 | 0.1° | 0.1° |
| HC4 | C4 | C5 | HC5 | 0.2° | 0.0° |
| HC71 | C7 | C8 | HC82 | 79.2° | 61.1° |
| HC71 | C7 | C8 | HC81 | 41.7° | 61.6° |
| HC82 | C8 | C9 | HC91 | 16.8° | 122.6° |
| HC82 | C8 | C9 | HC92 | 138.0° | 0.1° |
| HC81 | C8 | C9 | HC91 | 104.1° | 0.2° |
| HC81 | C8 | C9 | HC92 | 17.1° | 122.8° |
| H101 | C10 | H103 | H102 | 120.0° | 119.9° |
