TNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.52Å | 1.53Å | |
| CA | N | sing | 1.44Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.10Å | 1.11Å | |
| C | O | doub | 1.23Å | 1.23Å | |
| C | OXT | sing | 1.35Å | 1.33Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CB | SG | sing | 1.82Å | 1.84Å | |
| CB | HB2 | sing | 1.10Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| SG | C1 | sing | 1.76Å | 1.81Å | |
| C1 | C2 | doub | 1.41Å | 1.53Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.53Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N2 | sing | 1.42Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.42Å | 1.45Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | N6 | sing | 1.42Å | 1.45Å | |
| N2 | O21 | doub | 1.25Å | 1.24Å | |
| N2 | O22 | sing | 1.25Å | 1.24Å | |
| N4 | O41 | doub | 1.25Å | 1.24Å | |
| N4 | O42 | sing | 1.25Å | 1.24Å | |
| N6 | O61 | doub | 1.25Å | 1.24Å | |
| N6 | O62 | sing | 1.25Å | 1.24Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | CA | N | 112.1° | 111.9° |
| C | CA | CB | 110.5° | 112.3° |
| C | CA | HA | 107.0° | 106.1° |
| CA | C | O | 121.2° | 123.8° |
| CA | C | OXT | 116.1° | 113.3° |
| N | CA | CB | 109.4° | 112.0° |
| N | CA | HA | 108.1° | 105.2° |
| CA | N | H | 112.1° | 119.0° |
| CA | N | H2 | 111.3° | 119.0° |
| CB | CA | HA | 109.8° | 108.8° |
| CA | CB | SG | 114.8° | 113.8° |
| CA | CB | HB2 | 110.3° | 109.8° |
| CA | CB | HB3 | 110.2° | 110.5° |
| O | C | OXT | 122.6° | 122.9° |
| C | OXT | HXT | 116.1° | 112.0° |
| H | N | H2 | 111.3° | 120.5° |
| SG | CB | HB2 | 110.3° | 107.2° |
| SG | CB | HB3 | 110.3° | 107.6° |
| CB | SG | C1 | 115.4° | 99.6° |
| HB2 | CB | HB3 | 100.0° | 107.6° |
| SG | C1 | C2 | 107.2° | 121.3° |
| SG | C1 | C6 | 105.4° | 121.4° |
| C2 | C1 | C6 | 111.5° | 117.4° |
| C1 | C2 | C3 | 122.4° | 121.3° |
| C1 | C2 | N2 | 118.3° | 121.0° |
| C1 | C6 | C5 | 122.4° | 121.3° |
| C1 | C6 | N6 | 118.8° | 121.0° |
| C3 | C2 | N2 | 119.3° | 117.7° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C2 | N2 | O21 | 120.2° | 118.8° |
| C2 | N2 | O22 | 120.7° | 118.8° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | C5 | 121.4° | 120.0° |
| C3 | C4 | N4 | 120.4° | 120.0° |
| C5 | C4 | N4 | 118.2° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.2° | 119.8° |
| C4 | N4 | O41 | 119.7° | 119.0° |
| C4 | N4 | O42 | 120.9° | 119.0° |
| C6 | C5 | H5 | 119.5° | 120.2° |
| C5 | C6 | N6 | 118.8° | 117.7° |
| C6 | N6 | O61 | 119.6° | 118.8° |
| C6 | N6 | O62 | 120.2° | 118.8° |
| O21 | N2 | O22 | 119.1° | 122.4° |
| O41 | N4 | O42 | 119.3° | 122.0° |
| O61 | N6 | O62 | 120.2° | 122.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | CA | N | CB | 122.9° | 127.1° |
| C | CA | N | HA | 117.6° | 114.8° |
| C | CA | CB | HA | 117.7° | 117.2° |
| CA | C | O | OXT | 177.4° | 179.3° |
| CA | C | OXT | HXT | 180.0° | 179.3° |
| C | CA | N | H | 180.0° | 12.9° |
| C | CA | N | H2 | 54.7° | 153.7° |
| C | CA | CB | SG | 148.9° | 59.7° |
| C | CA | CB | HB2 | 85.8° | 179.9° |
| C | CA | CB | HB3 | 23.6° | 61.5° |
| N | CA | CB | HA | 118.5° | 115.9° |
| N | CA | C | O | 19.2° | 5.7° |
| N | CA | C | OXT | 163.2° | 174.9° |
| CA | N | H | H2 | 125.3° | 166.4° |
| N | CA | CB | SG | 87.3° | 67.2° |
| N | CA | CB | HB2 | 38.0° | 53.0° |
| N | CA | CB | HB3 | 147.4° | 171.6° |
| CB | CA | C | O | 103.0° | 121.3° |
| CB | CA | C | OXT | 74.5° | 58.1° |
| CB | CA | N | H | 57.1° | 114.3° |
| CB | CA | N | H2 | 68.2° | 79.1° |
| CA | CB | SG | HB2 | 125.3° | 121.6° |
| CA | CB | SG | HB3 | 125.2° | 122.8° |
| CA | CB | HB2 | HB3 | 116.1° | 120.3° |
| CA | CB | SG | C1 | 117.9° | 179.9° |
| HA | CA | C | O | 137.5° | 119.9° |
| HA | CA | C | OXT | 44.9° | 60.7° |
| HA | CA | N | H | 62.4° | 127.6° |
| HA | CA | N | H2 | 172.3° | 39.0° |
| HA | CA | CB | SG | 31.2° | 176.9° |
| HA | CA | CB | HB2 | 156.5° | 62.9° |
| HA | CA | CB | HB3 | 94.1° | 55.7° |
| O | C | OXT | HXT | 2.5° | 0.0° |
| SG | CB | HB2 | HB3 | 116.2° | 115.6° |
| CB | SG | C1 | C2 | 49.6° | 90.0° |
| CB | SG | C1 | C6 | 69.4° | 90.0° |
| HB2 | CB | SG | C1 | 116.8° | 58.3° |
| HB3 | CB | SG | C1 | 7.3° | 57.3° |
| SG | C1 | C2 | C6 | 114.9° | 180.0° |
| SG | C1 | C2 | C3 | 113.4° | 180.0° |
| SG | C1 | C2 | N2 | 67.4° | 0.0° |
| SG | C1 | C6 | C5 | 114.8° | 180.0° |
| SG | C1 | C6 | N6 | 66.5° | 0.0° |
| C1 | C2 | C3 | N2 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.2° | 0.0° |
| C2 | C1 | C6 | N6 | 177.5° | 180.0° |
| C1 | C2 | N2 | O21 | 0.8° | 0.0° |
| C1 | C2 | N2 | O22 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C6 | C1 | C2 | N2 | 177.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | N6 | 178.7° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | N6 | O61 | 1.0° | 0.0° |
| C1 | C6 | N6 | O62 | 179.5° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | N4 | 179.2° | 180.0° |
| C3 | C2 | N2 | O21 | 180.0° | 180.0° |
| C3 | C2 | N2 | O22 | 0.2° | 0.0° |
| N2 | C2 | C3 | C4 | 178.6° | 180.0° |
| N2 | C2 | C3 | H3 | 1.4° | 0.0° |
| C2 | N2 | O21 | O22 | 179.8° | 180.0° |
| C3 | C4 | C5 | N4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | N4 | O41 | 179.9° | 180.0° |
| C3 | C4 | N4 | O42 | 0.5° | 0.0° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C4 | N4 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | N6 | 178.8° | 180.0° |
| C5 | C4 | N4 | O41 | 0.2° | 0.0° |
| C5 | C4 | N4 | O42 | 179.6° | 180.0° |
| N4 | C4 | C5 | C6 | 178.8° | 180.0° |
| N4 | C4 | C5 | H5 | 1.1° | 0.0° |
| C4 | N4 | O41 | O42 | 179.4° | 180.0° |
| C5 | C6 | N6 | O61 | 179.8° | 180.0° |
| C5 | C6 | N6 | O62 | 0.7° | 0.0° |
| H5 | C5 | C6 | N6 | 1.3° | 0.0° |
| C6 | N6 | O61 | O62 | 179.5° | 180.0° |
