TVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| O3 | C3 | sing | 1.43Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.36Å | |
| N2 | C2 | sing | 1.47Å | 1.48Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.53Å | 1.57Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| O4 | C4 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| CAA | CAB | doub | 1.31Å | 1.55Å | |
| CAB | CAK | sing | 1.51Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.47Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O1 | CAK | sing | 1.43Å | 1.44Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | H64 | sing | 1.09Å | 1.10Å | |
| CAB | HAC | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAA | HAB | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N2 | 115.3° | 119.9° |
| C8 | C7 | O7 | 119.5° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| O3 | C3 | C2 | 106.0° | 109.5° |
| O3 | C3 | C4 | 108.0° | 109.6° |
| O3 | C3 | H3 | 112.8° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C7 | N2 | C2 | 130.2° | 120.0° |
| N2 | C7 | O7 | 122.4° | 120.0° |
| C7 | N2 | HN2 | 114.9° | 120.0° |
| N2 | C2 | C3 | 111.7° | 109.5° |
| N2 | C2 | C1 | 110.5° | 109.5° |
| C2 | N2 | HN2 | 114.9° | 120.0° |
| N2 | C2 | H2 | 109.3° | 109.5° |
| C2 | C3 | C4 | 108.4° | 109.1° |
| C3 | C2 | C1 | 108.0° | 109.2° |
| C3 | C2 | H2 | 108.2° | 109.6° |
| C2 | C3 | H3 | 110.3° | 109.5° |
| C3 | C4 | O4 | 108.9° | 109.5° |
| C3 | C4 | C5 | 107.2° | 109.1° |
| C4 | C3 | H3 | 111.0° | 109.6° |
| C3 | C4 | H4 | 110.1° | 109.5° |
| O4 | C4 | C5 | 109.6° | 109.6° |
| O4 | C4 | H4 | 111.1° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C2 | C1 | O1 | 107.7° | 109.5° |
| C2 | C1 | O5 | 112.7° | 109.4° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C2 | C1 | H1 | 104.2° | 109.4° |
| CAA | CAB | CAK | 122.0° | 120.0° |
| CAA | CAB | HAC | 119.0° | 120.0° |
| CAB | CAA | HAA | 120.0° | 120.0° |
| CAB | CAA | HAB | 120.0° | 120.0° |
| CAB | CAK | O1 | 106.7° | 109.5° |
| CAB | CAK | HAK | 110.1° | 109.5° |
| CAB | CAK | H64 | 110.2° | 109.4° |
| CAK | CAB | HAC | 119.0° | 120.0° |
| C4 | C5 | O5 | 109.4° | 109.5° |
| C4 | C5 | C6 | 111.2° | 109.5° |
| C4 | C5 | H5 | 104.3° | 109.5° |
| C5 | C4 | H4 | 109.8° | 109.5° |
| O1 | C1 | O5 | 121.1° | 109.5° |
| C1 | O1 | CAK | 123.1° | 114.0° |
| O1 | C1 | H1 | 104.5° | 109.5° |
| C1 | O5 | C5 | 111.8° | 114.1° |
| O5 | C1 | H1 | 105.0° | 109.5° |
| O1 | CAK | HAK | 110.2° | 109.5° |
| O1 | CAK | H64 | 110.1° | 109.5° |
| O5 | C5 | C6 | 120.4° | 109.5° |
| O5 | C5 | H5 | 105.2° | 109.5° |
| C5 | C6 | O6 | 104.0° | 109.4° |
| C6 | C5 | H5 | 104.9° | 109.4° |
| C5 | C6 | H61 | 110.8° | 109.4° |
| C5 | C6 | H62 | 110.8° | 109.5° |
| O6 | C6 | H61 | 110.8° | 109.5° |
| O6 | C6 | H62 | 110.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 113.9° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| HAK | CAK | H64 | 109.5° | 109.5° |
| HAA | CAA | HAB | 120.0° | 119.9° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N2 | O7 | 161.2° | 180.0° |
| C8 | C7 | N2 | C2 | 179.6° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| C8 | C7 | N2 | HN2 | 0.3° | 0.0° |
| O3 | C3 | C2 | N2 | 64.5° | 63.2° |
| O3 | C3 | C2 | C4 | 115.8° | 119.9° |
| O3 | C3 | C2 | H3 | 122.4° | 120.2° |
| O3 | C3 | C4 | H3 | 124.2° | 120.3° |
| O3 | C3 | C4 | O4 | 66.3° | 63.3° |
| O3 | C3 | C2 | C1 | 173.7° | 176.8° |
| O3 | C3 | C4 | C5 | 175.2° | 176.8° |
| O3 | C3 | C2 | H2 | 55.8° | 56.9° |
| O3 | C3 | C4 | H4 | 55.8° | 57.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C7 | N2 | C2 | C3 | 153.7° | 155.3° |
| C7 | N2 | C2 | C1 | 86.0° | 85.0° |
| N2 | C7 | C8 | H81 | 161.8° | 180.0° |
| N2 | C7 | C8 | H82 | 41.8° | 60.0° |
| N2 | C7 | C8 | H83 | 78.2° | 60.0° |
| C7 | N2 | C2 | H2 | 34.0° | 35.1° |
| C2 | N2 | C7 | O7 | 19.2° | 0.0° |
| N2 | C2 | C3 | C1 | 121.7° | 119.9° |
| N2 | C2 | C3 | H2 | 120.4° | 120.2° |
| N2 | C2 | C3 | C4 | 179.6° | 176.9° |
| N2 | C2 | C1 | H2 | 120.2° | 120.1° |
| N2 | C2 | C1 | O1 | 44.7° | 62.5° |
| N2 | C2 | C1 | O5 | 179.1° | 177.5° |
| N2 | C2 | C3 | H3 | 57.9° | 57.0° |
| N2 | C2 | C1 | H1 | 65.9° | 57.5° |
| O7 | C7 | C8 | H81 | 0.0° | 0.0° |
| O7 | C7 | C8 | H82 | 120.0° | 120.0° |
| O7 | C7 | C8 | H83 | 120.0° | 120.0° |
| O7 | C7 | N2 | HN2 | 160.8° | 180.0° |
| C2 | C3 | C4 | H3 | 121.3° | 119.9° |
| C2 | C3 | C4 | O4 | 179.2° | 176.9° |
| C3 | C2 | C1 | H2 | 117.3° | 119.9° |
| C2 | C3 | C4 | C5 | 60.7° | 57.0° |
| C3 | C2 | C1 | O1 | 167.1° | 177.6° |
| C3 | C2 | C1 | O5 | 56.7° | 57.6° |
| C3 | C2 | N2 | HN2 | 26.3° | 24.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 56.5° | 62.4° |
| C2 | C3 | C4 | H4 | 58.7° | 62.9° |
| C3 | C4 | O4 | C5 | 117.0° | 119.7° |
| C3 | C4 | O4 | H4 | 121.5° | 120.2° |
| C4 | C3 | C2 | C1 | 57.9° | 57.0° |
| C3 | C4 | C5 | H4 | 119.6° | 119.8° |
| C3 | C4 | C5 | O5 | 62.1° | 57.6° |
| C3 | C4 | C5 | C6 | 162.6° | 177.6° |
| C4 | C3 | C2 | H2 | 60.0° | 62.9° |
| C4 | C3 | O3 | HO3 | 63.9° | 60.5° |
| C3 | C4 | C5 | H5 | 50.0° | 62.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| O4 | C4 | C5 | H4 | 122.3° | 120.3° |
| O4 | C4 | C5 | O5 | 179.9° | 177.5° |
| O4 | C4 | C5 | C6 | 44.5° | 62.5° |
| O4 | C4 | C3 | H3 | 57.9° | 57.0° |
| O4 | C4 | C5 | H5 | 68.0° | 57.4° |
| C2 | C1 | O1 | O5 | 131.8° | 120.0° |
| C2 | C1 | O1 | H1 | 110.4° | 120.0° |
| C2 | C1 | O5 | H1 | 112.7° | 119.9° |
| C2 | C1 | O1 | CAK | 165.9° | 175.0° |
| C2 | C1 | O5 | C5 | 59.5° | 61.1° |
| C1 | C2 | N2 | HN2 | 93.9° | 95.0° |
| C1 | C2 | C3 | H3 | 63.8° | 63.0° |
| CAA | CAB | CAK | HAC | 180.0° | 179.9° |
| CAA | CAB | CAK | O1 | 85.2° | 135.0° |
| CAA | CAB | CAK | HAK | 34.3° | 15.0° |
| CAA | CAB | CAK | H64 | 155.2° | 105.0° |
| CAB | CAA | HAA | HAB | 180.0° | 180.0° |
| CAB | CAK | O1 | C1 | 109.1° | 180.0° |
| CAB | CAK | O1 | HAK | 119.6° | 120.1° |
| CAB | CAK | O1 | H64 | 119.6° | 120.0° |
| CAB | CAK | HAK | H64 | 121.3° | 120.0° |
| CAK | CAB | CAA | HAA | 180.0° | 180.0° |
| CAK | CAB | CAA | HAB | 0.0° | 0.1° |
| C4 | C5 | O5 | C1 | 61.1° | 61.2° |
| C4 | C5 | O5 | C6 | 130.5° | 120.0° |
| C4 | C5 | O5 | H5 | 111.5° | 120.1° |
| C4 | C5 | C6 | H5 | 112.2° | 120.0° |
| C4 | C5 | C6 | O6 | 71.6° | 175.0° |
| C5 | C4 | C3 | H3 | 60.5° | 62.9° |
| C4 | C5 | C6 | H61 | 169.3° | 55.0° |
| C4 | C5 | C6 | H62 | 47.5° | 65.0° |
| C5 | C4 | O4 | HO4 | 63.0° | 60.4° |
| O1 | C1 | O5 | H1 | 117.7° | 120.0° |
| O1 | C1 | O5 | C5 | 170.9° | 178.8° |
| O1 | C1 | C2 | H2 | 75.5° | 57.6° |
| C1 | O1 | CAK | HAK | 131.3° | 60.0° |
| C1 | O1 | CAK | H64 | 10.4° | 60.0° |
| O5 | C1 | O1 | CAK | 62.3° | 65.1° |
| C1 | O5 | C5 | C6 | 168.4° | 178.9° |
| O5 | C1 | C2 | H2 | 60.6° | 62.4° |
| C1 | O5 | C5 | H5 | 50.5° | 58.9° |
| CAK | O1 | C1 | H1 | 55.6° | 55.0° |
| O1 | CAK | HAK | H64 | 121.2° | 120.0° |
| O1 | CAK | CAB | HAC | 94.8° | 44.9° |
| O5 | C5 | C6 | H5 | 118.1° | 120.0° |
| O5 | C5 | C6 | O6 | 58.1° | 65.0° |
| C5 | O5 | C1 | H1 | 53.2° | 58.8° |
| O5 | C5 | C6 | H61 | 61.0° | 175.0° |
| O5 | C5 | C6 | H62 | 177.3° | 55.0° |
| O5 | C5 | C4 | H4 | 57.5° | 62.2° |
| C5 | C6 | O6 | H61 | 119.1° | 120.0° |
| C5 | C6 | O6 | H62 | 119.1° | 120.0° |
| C5 | C6 | H61 | H62 | 122.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 77.8° | 57.8° |
| O6 | C6 | C5 | H5 | 176.2° | 55.0° |
| O6 | C6 | H61 | H62 | 122.5° | 120.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| HN2 | N2 | C2 | H2 | 146.0° | 144.9° |
| H2 | C2 | C3 | H3 | 178.3° | 177.2° |
| H2 | C2 | C1 | H1 | 173.9° | 177.6° |
| H3 | C3 | O3 | HO3 | 59.2° | 59.8° |
| H3 | C3 | C4 | H4 | 180.0° | 177.3° |
| HAK | CAK | CAB | HAC | 145.7° | 165.0° |
| H64 | CAK | CAB | HAC | 24.8° | 75.0° |
| HAC | CAB | CAA | HAA | 0.0° | 0.1° |
| HAC | CAB | CAA | HAB | 180.0° | 180.0° |
| H5 | C5 | C6 | H61 | 57.1° | 65.0° |
| H5 | C5 | C6 | H62 | 64.6° | 175.0° |
| H5 | C5 | C4 | H4 | 169.6° | 177.7° |
| H61 | C6 | O6 | HO6 | 60.9° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.8° | 60.0° |
| H4 | C4 | O4 | HO4 | 58.5° | 59.8° |
