TSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | HC1 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.11Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C3 | C5 | sing | 1.53Å | 1.50Å | |
| C3 | O4 | sing | 1.43Å | 1.42Å | |
| C3 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | HC1A | sing | 1.09Å | 1.12Å | |
| C5 | HC2A | sing | 1.09Å | 1.11Å | |
| C5 | HC3 | sing | 1.09Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | O7 | sing | 1.43Å | 1.45Å | |
| C6 | HC6 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 111.2° | 109.5° |
| N1 | C2 | HC1 | 107.5° | 109.5° |
| N1 | C2 | HC2 | 111.5° | 109.5° |
| C2 | N1 | HN11 | 111.2° | 106.7° |
| C2 | N1 | HN12 | 111.5° | 106.7° |
| C3 | C2 | HC1 | 107.5° | 109.4° |
| C3 | C2 | HC2 | 111.5° | 109.5° |
| C2 | C3 | C5 | 110.0° | 109.5° |
| C2 | C3 | O4 | 109.4° | 109.5° |
| C2 | C3 | C6 | 108.7° | 109.5° |
| HC1 | C2 | HC2 | 107.2° | 109.5° |
| HN11 | N1 | HN12 | 111.6° | 106.6° |
| C5 | C3 | O4 | 111.2° | 109.4° |
| C5 | C3 | C6 | 112.0° | 109.5° |
| C3 | C5 | HC1A | 110.0° | 109.5° |
| C3 | C5 | HC2A | 112.0° | 109.4° |
| C3 | C5 | HC3 | 112.0° | 109.4° |
| O4 | C3 | C6 | 105.6° | 109.5° |
| C3 | O4 | HO4 | 109.4° | 106.8° |
| C3 | C6 | C8 | 115.0° | 109.5° |
| C3 | C6 | O7 | 106.1° | 109.5° |
| C3 | C6 | HC6 | 108.7° | 109.4° |
| HC1A | C5 | HC2A | 112.0° | 109.5° |
| HC1A | C5 | HC3 | 112.0° | 109.5° |
| HC2A | C5 | HC3 | 98.5° | 109.5° |
| C8 | C6 | O7 | 111.2° | 109.5° |
| C8 | C6 | HC6 | 103.3° | 109.4° |
| C6 | C8 | H81 | 115.0° | 109.5° |
| C6 | C8 | H82 | 110.2° | 109.5° |
| C6 | C8 | H83 | 110.2° | 109.5° |
| O7 | C6 | HC6 | 112.7° | 109.5° |
| C6 | O7 | HO7 | 106.1° | 106.8° |
| H81 | C8 | H82 | 110.1° | 109.5° |
| H81 | C8 | H83 | 110.2° | 109.4° |
| H82 | C8 | H83 | 100.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | HC1 | 117.5° | 120.0° |
| N1 | C2 | C3 | HC2 | 125.2° | 120.0° |
| N1 | C2 | HC1 | HC2 | 120.1° | 120.0° |
| C2 | N1 | HN11 | HN12 | 125.3° | 113.8° |
| N1 | C2 | C3 | C5 | 171.8° | 60.0° |
| N1 | C2 | C3 | O4 | 49.5° | 60.0° |
| N1 | C2 | C3 | C6 | 65.3° | 180.0° |
| C3 | C2 | HC1 | HC2 | 120.1° | 120.0° |
| C3 | C2 | N1 | HN11 | 180.0° | 180.0° |
| C3 | C2 | N1 | HN12 | 54.7° | 66.3° |
| C2 | C3 | C5 | O4 | 121.3° | 120.0° |
| C2 | C3 | C5 | C6 | 120.9° | 120.1° |
| C2 | C3 | O4 | C6 | 116.8° | 120.1° |
| C2 | C3 | C5 | HC1A | 180.0° | 60.0° |
| C2 | C3 | C5 | HC2A | 54.7° | 180.0° |
| C2 | C3 | C5 | HC3 | 54.8° | 60.0° |
| C2 | C3 | O4 | HO4 | 180.0° | 60.1° |
| C2 | C3 | C6 | C8 | 178.2° | 180.0° |
| C2 | C3 | C6 | O7 | 58.4° | 60.0° |
| C2 | C3 | C6 | HC6 | 63.0° | 60.0° |
| HC1 | C2 | N1 | HN11 | 62.6° | 60.0° |
| HC1 | C2 | N1 | HN12 | 62.8° | 53.7° |
| HC1 | C2 | C3 | C5 | 70.7° | 60.0° |
| HC1 | C2 | C3 | O4 | 166.9° | 179.9° |
| HC1 | C2 | C3 | C6 | 52.2° | 60.0° |
| HC2 | C2 | N1 | HN11 | 54.7° | 60.0° |
| HC2 | C2 | N1 | HN12 | 179.9° | 173.7° |
| HC2 | C2 | C3 | C5 | 46.6° | 180.0° |
| HC2 | C2 | C3 | O4 | 75.8° | 60.1° |
| HC2 | C2 | C3 | C6 | 169.5° | 60.0° |
| C5 | C3 | O4 | C6 | 121.6° | 120.0° |
| C3 | C5 | HC1A | HC2A | 125.2° | 120.0° |
| C3 | C5 | HC1A | HC3 | 125.2° | 120.0° |
| C3 | C5 | HC2A | HC3 | 117.9° | 119.9° |
| C5 | C3 | O4 | HO4 | 58.4° | 180.0° |
| C5 | C3 | C6 | C8 | 60.1° | 60.0° |
| C5 | C3 | C6 | O7 | 63.2° | 60.0° |
| C5 | C3 | C6 | HC6 | 175.4° | 180.0° |
| O4 | C3 | C5 | HC1A | 58.7° | 180.0° |
| O4 | C3 | C5 | HC2A | 66.6° | 60.0° |
| O4 | C3 | C5 | HC3 | 176.1° | 60.0° |
| O4 | C3 | C6 | C8 | 61.0° | 59.9° |
| O4 | C3 | C6 | O7 | 175.7° | 180.0° |
| O4 | C3 | C6 | HC6 | 54.3° | 60.0° |
| C6 | C3 | C5 | HC1A | 59.1° | 60.1° |
| C6 | C3 | C5 | HC2A | 175.7° | 60.0° |
| C6 | C3 | C5 | HC3 | 66.1° | 180.0° |
| C6 | C3 | O4 | HO4 | 63.2° | 60.0° |
| C3 | C6 | C8 | O7 | 120.6° | 120.0° |
| C3 | C6 | C8 | HC6 | 118.3° | 120.0° |
| C3 | C6 | O7 | HC6 | 118.8° | 120.0° |
| C3 | C6 | C8 | H81 | 180.0° | 180.0° |
| C3 | C6 | C8 | H82 | 54.8° | 59.9° |
| C3 | C6 | C8 | H83 | 54.7° | 60.0° |
| C3 | C6 | O7 | HO7 | 180.0° | 60.1° |
| HC1A | C5 | HC2A | HC3 | 118.0° | 120.0° |
| C8 | C6 | O7 | HC6 | 115.5° | 120.0° |
| C6 | C8 | H81 | H82 | 125.3° | 120.1° |
| C6 | C8 | H81 | H83 | 125.3° | 120.0° |
| C6 | C8 | H82 | H83 | 116.0° | 119.9° |
| C8 | C6 | O7 | HO7 | 54.3° | 60.0° |
| O7 | C6 | C8 | H81 | 59.4° | 60.0° |
| O7 | C6 | C8 | H82 | 175.4° | 179.9° |
| O7 | C6 | C8 | H83 | 65.9° | 60.0° |
| HC6 | C6 | C8 | H81 | 61.7° | 60.0° |
| HC6 | C6 | C8 | H82 | 63.5° | 60.1° |
| HC6 | C6 | C8 | H83 | 173.0° | 180.0° |
| HC6 | C6 | O7 | HO7 | 61.1° | 180.0° |
| H81 | C8 | H82 | H83 | 116.0° | 119.9° |
