TNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.24Å | |
| C1 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.48Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | N4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | O41 | sing | 1.22Å | 1.22Å | |
| N4 | O42 | doub | 1.22Å | 1.21Å | |
| N2 | O21 | sing | 1.22Å | 1.24Å | |
| N2 | O22 | doub | 1.22Å | 1.21Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.48Å | 1.48Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N6 | O61 | sing | 1.22Å | 1.24Å | |
| N6 | O62 | doub | 1.22Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 124.6° | 120.1° |
| C2 | C1 | C6 | 111.8° | 119.9° |
| C1 | C2 | C3 | 124.3° | 119.9° |
| C1 | C2 | N2 | 118.9° | 120.0° |
| O1 | C1 | C6 | 123.7° | 120.1° |
| C1 | O1 | H1 | 124.5° | 106.8° |
| C1 | C6 | C5 | 123.7° | 119.9° |
| C1 | C6 | N6 | 120.0° | 120.0° |
| C3 | C2 | N2 | 116.8° | 120.0° |
| C2 | C3 | C4 | 118.6° | 120.1° |
| C2 | C3 | H3 | 120.7° | 120.0° |
| C2 | N2 | O21 | 118.4° | 120.0° |
| C2 | N2 | O22 | 118.3° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C3 | C4 | N4 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| N4 | C4 | C5 | 118.6° | 119.9° |
| C4 | N4 | O41 | 118.5° | 120.0° |
| C4 | N4 | O42 | 116.8° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| O41 | N4 | O42 | 121.5° | 120.0° |
| O21 | N2 | O22 | 123.2° | 120.0° |
| C5 | C6 | N6 | 116.3° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C6 | N6 | O61 | 117.8° | 120.0° |
| C6 | N6 | O62 | 118.9° | 120.0° |
| O61 | N6 | O62 | 121.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | C6 | 179.5° | 179.7° |
| C1 | C2 | C3 | N2 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | N2 | O21 | 122.8° | 180.0° |
| C1 | C2 | N2 | O22 | 53.7° | 0.0° |
| C2 | C1 | O1 | H1 | 180.0° | 90.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C2 | C1 | C6 | N6 | 179.3° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 179.9° |
| O1 | C1 | C2 | N2 | 0.3° | 0.1° |
| O1 | C1 | C6 | C5 | 179.9° | 179.8° |
| O1 | C1 | C6 | N6 | 0.3° | 0.2° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C6 | C1 | C2 | N2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C6 | C1 | O1 | H1 | 0.5° | 90.3° |
| C1 | C6 | C5 | N6 | 179.8° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C1 | C6 | N6 | O61 | 160.2° | 179.5° |
| C1 | C6 | N6 | O62 | 3.3° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N4 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | N2 | O21 | 57.6° | 0.0° |
| C3 | C2 | N2 | O22 | 125.8° | 180.0° |
| N2 | C2 | C3 | C4 | 179.7° | 179.9° |
| N2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | N2 | O21 | O22 | 176.4° | 180.0° |
| C3 | C4 | N4 | C5 | 179.6° | 180.0° |
| C3 | C4 | N4 | O41 | 40.9° | 0.0° |
| C3 | C4 | N4 | O42 | 158.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | N4 | 0.8° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| C4 | N4 | O41 | O42 | 159.2° | 179.9° |
| N4 | C4 | C5 | C6 | 179.2° | 179.8° |
| N4 | C4 | C5 | H5 | 0.8° | 0.0° |
| C5 | C4 | N4 | O41 | 138.7° | 180.0° |
| C5 | C4 | N4 | O42 | 21.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N6 | 179.7° | 180.0° |
| C5 | C6 | N6 | O61 | 19.6° | 0.0° |
| C5 | C6 | N6 | O62 | 176.9° | 180.0° |
| N6 | C6 | C5 | H5 | 0.3° | 0.2° |
| C6 | N6 | O61 | O62 | 163.1° | 180.0° |
