3TC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.23Å | 1.24Å | |
| C1 | N2 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.37Å | |
| C3 | C5 | sing | 1.49Å | 1.40Å | Aromatic |
| N3 | HN31 | sing | 0.99Å | 1.00Å | |
| N3 | HN32 | sing | 0.99Å | 1.00Å | |
| C5 | C7 | doub | 1.33Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C4 | sing | 1.44Å | 1.48Å | |
| C4 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | C6 | sing | 1.52Å | 1.55Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| C6 | S1 | sing | 1.80Å | 1.75Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C8 | sing | 1.52Å | 1.51Å | |
| C2 | S1 | sing | 1.81Å | 1.76Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | sing | 1.42Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 122.2° | 120.2° |
| O1 | C1 | N1 | 116.7° | 121.7° |
| N2 | C1 | N1 | 121.0° | 118.1° |
| C1 | N2 | C3 | 120.9° | 121.1° |
| C1 | N1 | C7 | 119.3° | 120.9° |
| C1 | N1 | C4 | 116.9° | 121.3° |
| N2 | C3 | N3 | 119.6° | 120.2° |
| N2 | C3 | C5 | 119.6° | 121.6° |
| N3 | C3 | C5 | 120.8° | 118.2° |
| C3 | N3 | HN31 | 109.9° | 118.1° |
| C3 | N3 | HN32 | 125.1° | 118.1° |
| C3 | C5 | C7 | 118.9° | 116.4° |
| C3 | C5 | H5 | 120.6° | 120.5° |
| HN31 | N3 | HN32 | 125.1° | 123.8° |
| C7 | C5 | H5 | 120.6° | 123.1° |
| C5 | C7 | N1 | 120.3° | 121.9° |
| C5 | C7 | H7 | 119.8° | 121.2° |
| N1 | C7 | H7 | 119.9° | 116.9° |
| C7 | N1 | C4 | 123.8° | 117.9° |
| N1 | C4 | O2 | 106.8° | 108.8° |
| N1 | C4 | C6 | 110.0° | 111.6° |
| N1 | C4 | H4 | 111.8° | 107.2° |
| O2 | C4 | C6 | 111.9° | 108.0° |
| O2 | C4 | H4 | 109.8° | 109.1° |
| C4 | O2 | C2 | 114.1° | 107.9° |
| C6 | C4 | H4 | 106.6° | 112.1° |
| C4 | C6 | S1 | 102.9° | 102.8° |
| C4 | C6 | H61 | 111.7° | 111.7° |
| C4 | C6 | H62 | 113.1° | 112.6° |
| S1 | C6 | H61 | 111.7° | 108.4° |
| S1 | C6 | H62 | 113.1° | 112.4° |
| C6 | S1 | C2 | 95.0° | 92.2° |
| H61 | C6 | H62 | 104.5° | 108.8° |
| O2 | C2 | C8 | 109.3° | 108.8° |
| O2 | C2 | S1 | 104.7° | 108.9° |
| O2 | C2 | H2 | 113.9° | 108.5° |
| C8 | C2 | S1 | 113.1° | 111.3° |
| C8 | C2 | H2 | 105.8° | 110.0° |
| C2 | C8 | O3 | 102.0° | 108.9° |
| C2 | C8 | H81 | 112.0° | 110.4° |
| C2 | C8 | H82 | 113.6° | 110.3° |
| S1 | C2 | H2 | 110.2° | 109.3° |
| O3 | C8 | H81 | 112.1° | 109.0° |
| O3 | C8 | H82 | 113.6° | 109.0° |
| C8 | O3 | HO3 | 109.5° | 107.0° |
| H81 | C8 | H82 | 103.9° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | N1 | 177.5° | 179.9° |
| O1 | C1 | N2 | C3 | 178.5° | 180.0° |
| O1 | C1 | N1 | C7 | 179.3° | 179.9° |
| O1 | C1 | N1 | C4 | 2.7° | 0.1° |
| C1 | N2 | C3 | N3 | 179.8° | 180.0° |
| C1 | N2 | C3 | C5 | 0.8° | 0.1° |
| N2 | C1 | N1 | C7 | 1.7° | 0.0° |
| N2 | C1 | N1 | C4 | 179.6° | 180.0° |
| N1 | C1 | N2 | C3 | 1.0° | 0.0° |
| C1 | N1 | C7 | C5 | 2.1° | 0.0° |
| C1 | N1 | C7 | C4 | 177.8° | 180.0° |
| C1 | N1 | C7 | H7 | 177.8° | 180.0° |
| C1 | N1 | C4 | O2 | 167.6° | 147.9° |
| C1 | N1 | C4 | C6 | 70.7° | 93.0° |
| C1 | N1 | C4 | H4 | 47.6° | 30.0° |
| N2 | C3 | N3 | C5 | 179.0° | 180.0° |
| N2 | C3 | N3 | HN31 | 0.0° | 114.4° |
| N2 | C3 | N3 | HN32 | 180.0° | 65.7° |
| N2 | C3 | C5 | C7 | 1.2° | 0.1° |
| N2 | C3 | C5 | H5 | 178.7° | 180.0° |
| C3 | N3 | HN31 | HN32 | 180.0° | 180.0° |
| N3 | C3 | C5 | C7 | 179.7° | 180.0° |
| N3 | C3 | C5 | H5 | 0.3° | 0.1° |
| C5 | C3 | N3 | HN31 | 179.1° | 65.6° |
| C5 | C3 | N3 | HN32 | 1.0° | 114.4° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | N1 | 2.0° | 0.1° |
| C3 | C5 | C7 | H7 | 178.0° | 179.9° |
| C5 | C7 | N1 | H7 | 180.0° | 180.0° |
| C5 | C7 | N1 | C4 | 180.0° | 180.0° |
| H5 | C5 | C7 | N1 | 178.0° | 179.9° |
| H5 | C5 | C7 | H7 | 2.0° | 0.1° |
| C7 | N1 | C4 | O2 | 14.5° | 32.1° |
| C7 | N1 | C4 | C6 | 107.2° | 87.0° |
| C7 | N1 | C4 | H4 | 134.5° | 150.0° |
| H7 | C7 | N1 | C4 | 0.0° | 0.0° |
| N1 | C4 | O2 | C6 | 120.4° | 121.3° |
| N1 | C4 | O2 | H4 | 121.4° | 116.6° |
| N1 | C4 | C6 | H4 | 121.4° | 120.2° |
| N1 | C4 | C6 | S1 | 101.7° | 162.8° |
| N1 | C4 | C6 | H61 | 18.3° | 46.8° |
| N1 | C4 | C6 | H62 | 135.9° | 76.0° |
| N1 | C4 | O2 | C2 | 126.6° | 168.8° |
| O2 | C4 | C6 | H4 | 120.1° | 120.2° |
| O2 | C4 | C6 | S1 | 16.9° | 43.2° |
| O2 | C4 | C6 | H61 | 136.9° | 72.7° |
| O2 | C4 | C6 | H62 | 105.5° | 164.4° |
| C4 | O2 | C2 | C8 | 147.6° | 150.2° |
| C4 | O2 | C2 | S1 | 26.1° | 28.7° |
| C4 | O2 | C2 | H2 | 94.4° | 90.2° |
| C4 | C6 | S1 | H61 | 120.0° | 118.3° |
| C4 | C6 | S1 | H62 | 122.4° | 121.4° |
| C4 | C6 | H61 | H62 | 122.6° | 125.0° |
| C6 | C4 | O2 | C2 | 6.2° | 47.5° |
| C4 | C6 | S1 | C2 | 27.6° | 22.1° |
| H4 | C4 | C6 | S1 | 136.9° | 77.0° |
| H4 | C4 | C6 | H61 | 103.1° | 167.0° |
| H4 | C4 | C6 | H62 | 14.5° | 44.2° |
| H4 | C4 | O2 | C2 | 112.0° | 74.6° |
| S1 | C6 | H61 | H62 | 122.7° | 122.5° |
| C6 | S1 | C2 | O2 | 31.9° | 2.5° |
| C6 | S1 | C2 | C8 | 150.8° | 122.4° |
| C6 | S1 | C2 | H2 | 91.0° | 115.9° |
| H61 | C6 | S1 | C2 | 147.6° | 96.2° |
| H62 | C6 | S1 | C2 | 94.7° | 143.5° |
| O2 | C2 | C8 | S1 | 116.2° | 120.0° |
| O2 | C2 | C8 | H2 | 123.0° | 118.7° |
| O2 | C2 | S1 | H2 | 122.9° | 118.4° |
| O2 | C2 | C8 | O3 | 63.5° | 59.5° |
| O2 | C2 | C8 | H81 | 176.5° | 60.0° |
| O2 | C2 | C8 | H82 | 59.1° | 179.1° |
| C8 | C2 | S1 | H2 | 118.2° | 121.7° |
| C2 | C8 | O3 | H81 | 120.0° | 120.4° |
| C2 | C8 | O3 | H82 | 122.7° | 120.4° |
| C2 | C8 | H81 | H82 | 123.0° | 121.5° |
| C2 | C8 | O3 | HO3 | 105.8° | 35.7° |
| S1 | C2 | C8 | O3 | 179.7° | 60.5° |
| S1 | C2 | C8 | H81 | 60.2° | 180.0° |
| S1 | C2 | C8 | H82 | 57.1° | 59.0° |
| H2 | C2 | C8 | O3 | 59.5° | 178.2° |
| H2 | C2 | C8 | H81 | 60.5° | 58.6° |
| H2 | C2 | C8 | H82 | 177.8° | 62.3° |
| O3 | C8 | H81 | H82 | 123.0° | 119.0° |
| H81 | C8 | O3 | HO3 | 14.2° | 84.8° |
| H82 | C8 | O3 | HO3 | 131.6° | 156.0° |
