TNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | doub | 1.30Å | 1.32Å | |
| C7 | N2 | sing | 1.38Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N2 | HN3 | sing | 0.97Å | 1.02Å | |
| C1' | C2' | doub | 1.39Å | 1.37Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
| C1' | O1' | sing | 1.36Å | 1.35Å | |
| C2' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.39Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.40Å | 1.40Å | Aromatic |
| C4' | C7' | sing | 1.48Å | 1.44Å | |
| C5' | C6' | doub | 1.38Å | 1.43Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | N1' | doub | 1.30Å | 1.34Å | |
| C7' | N2' | sing | 1.38Å | 1.36Å | |
| N1' | HN'1 | sing | 0.97Å | 1.02Å | |
| N2' | HN'2 | sing | 0.97Å | 1.02Å | |
| N2' | HN'3 | sing | 0.97Å | 1.02Å | |
| CA | O1 | sing | 1.43Å | 1.40Å | |
| CA | CB | sing | 1.53Å | 1.50Å | |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.11Å | |
| CB | CA' | sing | 1.53Å | 1.48Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CA' | O1' | sing | 1.43Å | 1.43Å | |
| CA' | HA'1 | sing | 1.09Å | 1.12Å | |
| CA' | HA'2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.7° | 120.2° |
| C2 | C1 | O1 | 125.2° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 118.5° | 120.0° |
| C6 | C1 | O1 | 117.1° | 119.9° |
| C1 | C6 | C5 | 122.6° | 120.0° |
| C1 | C6 | H6 | 118.5° | 120.0° |
| C1 | O1 | CA | 118.9° | 106.8° |
| C3 | C2 | H2 | 121.3° | 119.9° |
| C2 | C3 | C4 | 122.8° | 119.9° |
| C2 | C3 | H3 | 119.2° | 120.1° |
| C4 | C3 | H3 | 118.0° | 120.1° |
| C3 | C4 | C5 | 116.5° | 119.9° |
| C3 | C4 | C7 | 120.8° | 120.1° |
| C5 | C4 | C7 | 122.4° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C4 | C5 | H5 | 120.1° | 120.1° |
| C4 | C7 | N1 | 118.8° | 120.0° |
| C4 | C7 | N2 | 121.6° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 118.9° | 120.0° |
| N1 | C7 | N2 | 119.5° | 120.0° |
| C7 | N1 | HN1 | 114.3° | 120.0° |
| C7 | N2 | HN2 | 121.6° | 120.0° |
| C7 | N2 | HN3 | 107.9° | 120.0° |
| HN2 | N2 | HN3 | 107.9° | 120.1° |
| C2' | C1' | C6' | 118.0° | 120.2° |
| C2' | C1' | O1' | 122.4° | 119.9° |
| C1' | C2' | C3' | 120.0° | 120.1° |
| C1' | C2' | H2' | 119.0° | 120.0° |
| C6' | C1' | O1' | 119.5° | 119.9° |
| C1' | C6' | C5' | 122.0° | 120.1° |
| C1' | C6' | H6' | 118.0° | 120.0° |
| C1' | O1' | CA' | 113.0° | 106.8° |
| C3' | C2' | H2' | 120.9° | 119.9° |
| C2' | C3' | C4' | 124.1° | 119.9° |
| C2' | C3' | H3' | 118.2° | 120.0° |
| C4' | C3' | H3' | 117.7° | 120.1° |
| C3' | C4' | C5' | 116.4° | 119.9° |
| C3' | C4' | C7' | 115.9° | 120.0° |
| C5' | C4' | C7' | 127.7° | 120.1° |
| C4' | C5' | C6' | 119.5° | 119.9° |
| C4' | C5' | H5' | 119.4° | 120.0° |
| C4' | C7' | N1' | 117.4° | 120.0° |
| C4' | C7' | N2' | 123.8° | 120.0° |
| C6' | C5' | H5' | 121.1° | 120.1° |
| C5' | C6' | H6' | 120.0° | 119.9° |
| N1' | C7' | N2' | 118.2° | 120.0° |
| C7' | N1' | HN'1 | 117.9° | 120.0° |
| C7' | N2' | HN'2 | 123.8° | 120.0° |
| C7' | N2' | HN'3 | 107.2° | 120.0° |
| HN'2 | N2' | HN'3 | 107.1° | 120.0° |
| O1 | CA | CB | 105.9° | 109.5° |
| O1 | CA | HA1 | 113.6° | 109.5° |
| O1 | CA | HA2 | 113.6° | 109.5° |
| CB | CA | HA1 | 113.6° | 109.5° |
| CB | CA | HA2 | 113.6° | 109.5° |
| CA | CB | CA' | 104.4° | 109.5° |
| CA | CB | HB1 | 114.1° | 109.4° |
| CA | CB | HB2 | 114.1° | 109.4° |
| HA1 | CA | HA2 | 96.9° | 109.4° |
| CA' | CB | HB1 | 114.2° | 109.5° |
| CA' | CB | HB2 | 114.1° | 109.5° |
| CB | CA' | O1' | 110.7° | 109.5° |
| CB | CA' | HA'1 | 111.8° | 109.5° |
| CB | CA' | HA'2 | 111.7° | 109.5° |
| HB1 | CB | HB2 | 96.3° | 109.5° |
| O1' | CA' | HA'1 | 111.7° | 109.5° |
| O1' | CA' | HA'2 | 111.8° | 109.5° |
| HA'1 | CA' | HA'2 | 98.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 177.4° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | O1 | CA | 2.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 179.9° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | O1 | CA | 179.9° | 0.0° |
| O1 | C1 | C2 | C3 | 177.5° | 180.0° |
| O1 | C1 | C2 | H2 | 2.5° | 0.0° |
| O1 | C1 | C6 | C5 | 177.5° | 179.8° |
| O1 | C1 | C6 | H6 | 2.5° | 0.0° |
| C1 | O1 | CA | CB | 170.5° | 180.0° |
| C1 | O1 | CA | HA1 | 45.3° | 59.9° |
| C1 | O1 | CA | HA2 | 64.2° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.2° |
| C2 | C3 | C4 | C7 | 173.5° | 180.0° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.7° | 0.0° |
| C3 | C4 | C5 | C7 | 174.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.4° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C3 | C4 | C7 | N1 | 3.9° | 0.0° |
| C3 | C4 | C7 | N2 | 172.2° | 180.0° |
| H3 | C3 | C4 | C5 | 179.3° | 179.8° |
| H3 | C3 | C4 | C7 | 6.4° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.6° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C7 | N1 | 177.8° | 179.8° |
| C5 | C4 | C7 | N2 | 1.7° | 0.2° |
| C7 | C4 | C5 | C6 | 173.7° | 179.8° |
| C7 | C4 | C5 | H5 | 6.2° | 0.2° |
| C4 | C7 | N1 | N2 | 176.2° | 180.0° |
| C4 | C7 | N1 | HN1 | 38.6° | 0.0° |
| C4 | C7 | N2 | HN2 | 179.9° | 180.0° |
| C4 | C7 | N2 | HN3 | 54.7° | 0.3° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| N1 | C7 | N2 | HN2 | 3.8° | 0.0° |
| N1 | C7 | N2 | HN3 | 129.2° | 179.7° |
| N2 | C7 | N1 | HN1 | 137.6° | 180.0° |
| C7 | N2 | HN2 | HN3 | 125.4° | 179.7° |
| C2' | C1' | C6' | O1' | 175.0° | 179.8° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 1.0° | 0.0° |
| C1' | C2' | C3' | H3' | 179.0° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.5° |
| C2' | C1' | C6' | H6' | 179.9° | 180.0° |
| C2' | C1' | O1' | CA' | 2.4° | 180.0° |
| C6' | C1' | C2' | C3' | 0.8° | 0.2° |
| C6' | C1' | C2' | H2' | 179.2° | 179.8° |
| C1' | C6' | C5' | C4' | 0.5° | 0.5° |
| C1' | C6' | C5' | H6' | 179.9° | 179.5° |
| C1' | C6' | C5' | H5' | 179.4° | 179.8° |
| C6' | C1' | O1' | CA' | 172.4° | 0.2° |
| O1' | C1' | C2' | C3' | 174.0° | 180.0° |
| O1' | C1' | C2' | H2' | 6.0° | 0.0° |
| O1' | C1' | C6' | C5' | 174.9° | 179.8° |
| O1' | C1' | C6' | H6' | 5.2° | 0.2° |
| C1' | O1' | CA' | CB | 177.8° | 180.0° |
| C1' | O1' | CA' | HA'1 | 57.0° | 59.9° |
| C1' | O1' | CA' | HA'2 | 52.5° | 60.0° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.4° | 0.0° |
| C2' | C3' | C4' | C7' | 177.9° | 180.0° |
| H2' | C2' | C3' | C4' | 178.9° | 180.0° |
| H2' | C2' | C3' | H3' | 1.0° | 0.0° |
| C3' | C4' | C5' | C7' | 177.1° | 180.0° |
| C3' | C4' | C5' | C6' | 0.3° | 0.2° |
| C3' | C4' | C5' | H5' | 179.6° | 180.0° |
| C3' | C4' | C7' | N1' | 23.5° | 0.1° |
| C3' | C4' | C7' | N2' | 166.5° | 180.0° |
| H3' | C3' | C4' | C5' | 179.6° | 180.0° |
| H3' | C3' | C4' | C7' | 2.2° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 179.5° | 180.0° |
| C5' | C4' | C7' | N1' | 159.4° | 179.9° |
| C5' | C4' | C7' | N2' | 10.6° | 0.0° |
| C7' | C4' | C5' | C6' | 176.8° | 179.8° |
| C7' | C4' | C5' | H5' | 3.3° | 0.0° |
| C4' | C7' | N1' | N2' | 170.6° | 179.9° |
| C4' | C7' | N1' | HN'1 | 119.5° | 179.9° |
| C4' | C7' | N2' | HN'2 | 179.9° | 179.9° |
| C4' | C7' | N2' | HN'3 | 54.8° | 0.0° |
| H5' | C5' | C6' | H6' | 0.5° | 0.2° |
| N1' | C7' | N2' | HN'2 | 10.0° | 0.0° |
| N1' | C7' | N2' | HN'3 | 115.2° | 179.9° |
| N2' | C7' | N1' | HN'1 | 51.1° | 0.0° |
| C7' | N2' | HN'2 | HN'3 | 125.2° | 179.9° |
| O1 | CA | CB | HA1 | 125.3° | 120.0° |
| O1 | CA | CB | HA2 | 125.3° | 120.0° |
| O1 | CA | HA1 | HA2 | 119.5° | 120.0° |
| O1 | CA | CB | CA' | 166.0° | 180.0° |
| O1 | CA | CB | HB1 | 40.7° | 60.0° |
| O1 | CA | CB | HB2 | 68.7° | 60.0° |
| CB | CA | HA1 | HA2 | 119.5° | 120.0° |
| CA | CB | CA' | HB1 | 125.3° | 120.0° |
| CA | CB | CA' | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 120.0° | 119.9° |
| CA | CB | CA' | O1' | 169.7° | 180.0° |
| CA | CB | CA' | HA'1 | 44.5° | 59.9° |
| CA | CB | CA' | HA'2 | 65.0° | 60.0° |
| HA1 | CA | CB | CA' | 68.7° | 60.0° |
| HA1 | CA | CB | HB1 | 166.0° | 180.0° |
| HA1 | CA | CB | HB2 | 56.6° | 60.1° |
| HA2 | CA | CB | CA' | 40.7° | 60.0° |
| HA2 | CA | CB | HB1 | 84.6° | 60.0° |
| HA2 | CA | CB | HB2 | 166.0° | 180.0° |
| CA' | CB | HB1 | HB2 | 120.0° | 120.1° |
| CB | CA' | O1' | HA'1 | 125.2° | 120.1° |
| CB | CA' | O1' | HA'2 | 125.3° | 120.0° |
| CB | CA' | HA'1 | HA'2 | 117.7° | 120.0° |
| HB1 | CB | CA' | O1' | 65.0° | 60.0° |
| HB1 | CB | CA' | HA'1 | 169.8° | 179.9° |
| HB1 | CB | CA' | HA'2 | 60.3° | 60.0° |
| HB2 | CB | CA' | O1' | 44.5° | 60.0° |
| HB2 | CB | CA' | HA'1 | 80.7° | 60.0° |
| HB2 | CB | CA' | HA'2 | 169.8° | 179.9° |
| O1' | CA' | HA'1 | HA'2 | 117.7° | 120.0° |
