TV0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | doub | 1.35Å | 1.40Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | |
| N2 | C9 | sing | 1.38Å | 1.44Å | |
| C6 | N1 | sing | 1.36Å | 1.40Å | |
| C9 | N3 | doub | 1.33Å | 1.33Å | |
| O3 | C1 | sing | 1.43Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| N3 | C7 | sing | 1.33Å | 1.41Å | |
| C3 | O2 | sing | 1.43Å | 1.39Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C7 | O5 | doub | 1.22Å | 1.35Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | S1 | sing | 1.83Å | 1.84Å | |
| C1 | C5 | sing | 1.53Å | 1.50Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| C4 | S1 | sing | 1.83Å | 1.83Å | |
| O4 | C5 | sing | 1.43Å | 1.40Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C8 | C9 | 119.3° | 119.0° |
| C8 | C6 | N1 | 118.7° | 119.3° |
| C8 | C6 | H4 | 120.6° | 120.4° |
| C6 | C8 | H5 | 120.3° | 120.5° |
| C8 | C9 | N2 | 120.8° | 120.2° |
| C8 | C9 | N3 | 122.6° | 119.6° |
| C9 | C8 | H5 | 120.4° | 120.5° |
| N2 | C9 | N3 | 116.6° | 120.2° |
| C9 | N2 | H8 | 120.0° | 120.0° |
| C9 | N2 | H9 | 120.0° | 120.0° |
| C6 | N1 | C7 | 118.6° | 120.4° |
| C6 | N1 | C4 | 125.1° | 119.9° |
| N1 | C6 | H4 | 120.6° | 120.3° |
| C9 | N3 | C7 | 116.7° | 120.7° |
| O3 | C1 | C2 | 109.1° | 110.4° |
| O3 | C1 | S1 | 110.3° | 110.4° |
| O3 | C1 | C5 | 109.5° | 110.5° |
| C1 | O3 | H12 | 109.5° | 114.0° |
| C7 | N1 | C4 | 116.3° | 119.8° |
| N1 | C7 | N3 | 124.0° | 121.0° |
| N1 | C7 | O5 | 118.4° | 119.5° |
| N1 | C4 | C3 | 113.1° | 110.9° |
| N1 | C4 | S1 | 110.2° | 110.8° |
| N1 | C4 | H1 | 109.6° | 110.7° |
| N3 | C7 | O5 | 117.6° | 119.5° |
| O2 | C3 | C2 | 110.3° | 109.9° |
| O2 | C3 | C4 | 110.0° | 109.9° |
| O2 | C3 | H7 | 111.5° | 110.0° |
| C3 | O2 | H11 | 109.5° | 114.0° |
| C2 | C3 | C4 | 105.7° | 106.9° |
| C3 | C2 | C1 | 105.7° | 108.9° |
| C3 | C2 | O1 | 109.0° | 109.6° |
| C3 | C2 | H6 | 110.6° | 109.5° |
| C2 | C3 | H7 | 109.5° | 110.0° |
| C3 | C4 | S1 | 108.8° | 102.2° |
| C3 | C4 | H1 | 109.1° | 111.1° |
| C4 | C3 | H7 | 109.7° | 110.0° |
| C2 | C1 | S1 | 106.5° | 104.6° |
| C2 | C1 | C5 | 113.5° | 110.4° |
| C1 | C2 | O1 | 107.9° | 109.6° |
| C1 | C2 | H6 | 110.6° | 109.6° |
| S1 | C1 | C5 | 108.0° | 110.4° |
| C1 | S1 | C4 | 92.1° | 97.5° |
| C1 | C5 | O4 | 109.5° | 109.5° |
| C1 | C5 | H2 | 109.4° | 109.4° |
| C1 | C5 | H3 | 109.4° | 109.5° |
| O1 | C2 | H6 | 112.7° | 109.6° |
| C2 | O1 | H10 | 109.5° | 114.0° |
| S1 | C4 | H1 | 105.7° | 110.9° |
| O4 | C5 | H2 | 109.5° | 109.5° |
| O4 | C5 | H3 | 109.5° | 109.5° |
| C5 | O4 | H13 | 109.5° | 114.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H8 | N2 | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C8 | C9 | H5 | 180.0° | 180.0° |
| C6 | C8 | C9 | N2 | 179.9° | 179.9° |
| C8 | C6 | N1 | H4 | 180.0° | 180.0° |
| C6 | C8 | C9 | N3 | 0.1° | 0.3° |
| C8 | C6 | N1 | C7 | 2.0° | 0.0° |
| C8 | C6 | N1 | C4 | 178.9° | 179.7° |
| C8 | C9 | N2 | N3 | 179.8° | 179.6° |
| C9 | C8 | C6 | N1 | 0.6° | 0.0° |
| C8 | C9 | N3 | C7 | 0.5° | 0.5° |
| C9 | C8 | C6 | H4 | 179.4° | 180.0° |
| C8 | C9 | N2 | H8 | 179.8° | 0.1° |
| C8 | C9 | N2 | H9 | 0.2° | 180.0° |
| N2 | C9 | N3 | C7 | 179.3° | 179.8° |
| N2 | C9 | C8 | H5 | 0.1° | 0.0° |
| C9 | N2 | H8 | H9 | 179.9° | 179.9° |
| C6 | N1 | C7 | C4 | 177.2° | 179.7° |
| C6 | N1 | C7 | N3 | 2.8° | 0.2° |
| C6 | N1 | C4 | C3 | 40.5° | 131.1° |
| C6 | N1 | C7 | O5 | 178.8° | 179.7° |
| C6 | N1 | C4 | S1 | 81.5° | 116.2° |
| C6 | N1 | C4 | H1 | 162.6° | 7.3° |
| N1 | C6 | C8 | H5 | 179.4° | 180.0° |
| C9 | N3 | C7 | N1 | 2.1° | 0.5° |
| C9 | N3 | C7 | O5 | 179.5° | 179.4° |
| N3 | C9 | C8 | H5 | 179.9° | 179.7° |
| N3 | C9 | N2 | H8 | 0.0° | 179.7° |
| N3 | C9 | N2 | H9 | 180.0° | 0.4° |
| O3 | C1 | C2 | C3 | 78.9° | 90.8° |
| O3 | C1 | C2 | S1 | 119.0° | 118.8° |
| O3 | C1 | C2 | C5 | 122.4° | 122.5° |
| O3 | C1 | S1 | C5 | 119.6° | 122.4° |
| O3 | C1 | C2 | O1 | 164.5° | 149.2° |
| O3 | C1 | S1 | C4 | 101.3° | 116.5° |
| O3 | C1 | C5 | O4 | 42.2° | 62.4° |
| O3 | C1 | C5 | H2 | 77.8° | 57.6° |
| O3 | C1 | C5 | H3 | 162.2° | 177.6° |
| O3 | C1 | C2 | H6 | 40.9° | 28.9° |
| N1 | C7 | N3 | O5 | 178.4° | 180.0° |
| C7 | N1 | C4 | C3 | 142.5° | 49.2° |
| C7 | N1 | C4 | S1 | 95.5° | 63.6° |
| C7 | N1 | C4 | H1 | 20.4° | 173.0° |
| C7 | N1 | C6 | H4 | 178.0° | 180.0° |
| C4 | N1 | C7 | N3 | 179.9° | 180.0° |
| N1 | C4 | C3 | O2 | 82.4° | 80.4° |
| N1 | C4 | C3 | C2 | 158.6° | 160.3° |
| N1 | C4 | C3 | S1 | 122.8° | 118.2° |
| N1 | C4 | C3 | H1 | 122.3° | 123.6° |
| C4 | N1 | C7 | O5 | 1.6° | 0.0° |
| N1 | C4 | S1 | C1 | 135.5° | 141.1° |
| N1 | C4 | S1 | H1 | 118.4° | 123.4° |
| C4 | N1 | C6 | H4 | 1.0° | 0.3° |
| N1 | C4 | C3 | H7 | 40.6° | 40.9° |
| O2 | C3 | C2 | C4 | 118.8° | 119.3° |
| O2 | C3 | C2 | H7 | 123.0° | 121.3° |
| O2 | C3 | C4 | H7 | 122.9° | 121.3° |
| O2 | C3 | C2 | C1 | 167.6° | 166.6° |
| O2 | C3 | C2 | O1 | 51.8° | 46.6° |
| O2 | C3 | C4 | S1 | 154.9° | 161.4° |
| O2 | C3 | C4 | H1 | 40.0° | 43.2° |
| O2 | C3 | C2 | H6 | 72.6° | 73.6° |
| C2 | C3 | C4 | H7 | 118.0° | 119.4° |
| C3 | C2 | C1 | O1 | 116.5° | 120.0° |
| C3 | C2 | C1 | H6 | 119.8° | 119.7° |
| C3 | C2 | C1 | S1 | 40.1° | 28.0° |
| C3 | C2 | C1 | C5 | 158.7° | 146.7° |
| C3 | C2 | O1 | H6 | 123.2° | 120.2° |
| C2 | C3 | C4 | S1 | 35.8° | 42.2° |
| C2 | C3 | C4 | H1 | 79.1° | 76.1° |
| C3 | C2 | O1 | H10 | 180.0° | 60.5° |
| C2 | C3 | O2 | H11 | 180.0° | 61.6° |
| C4 | C3 | C2 | C1 | 48.8° | 47.3° |
| C3 | C4 | S1 | C1 | 11.0° | 22.9° |
| C4 | C3 | C2 | O1 | 67.0° | 72.6° |
| C3 | C4 | S1 | H1 | 117.1° | 118.5° |
| C4 | C3 | C2 | H6 | 168.6° | 167.1° |
| C4 | C3 | O2 | H11 | 63.8° | 178.9° |
| C2 | C1 | S1 | C5 | 122.2° | 118.8° |
| C1 | C2 | O1 | H6 | 122.4° | 120.3° |
| C2 | C1 | S1 | C4 | 16.9° | 2.3° |
| C2 | C1 | C5 | O4 | 79.9° | 60.0° |
| C2 | C1 | C5 | H2 | 160.1° | 180.0° |
| C2 | C1 | C5 | H3 | 40.1° | 60.0° |
| C1 | C2 | C3 | H7 | 69.4° | 72.1° |
| C1 | C2 | O1 | H10 | 65.7° | 180.0° |
| C2 | C1 | O3 | H12 | 180.0° | 180.0° |
| S1 | C1 | C2 | O1 | 76.5° | 92.0° |
| S1 | C1 | C5 | O4 | 162.3° | 175.2° |
| C1 | S1 | C4 | H1 | 106.1° | 95.5° |
| S1 | C1 | C5 | H2 | 42.3° | 64.8° |
| S1 | C1 | C5 | H3 | 77.7° | 55.2° |
| S1 | C1 | C2 | H6 | 159.8° | 147.7° |
| S1 | C1 | O3 | H12 | 63.4° | 64.8° |
| C5 | C1 | C2 | O1 | 42.2° | 26.8° |
| C5 | C1 | S1 | C4 | 139.1° | 121.0° |
| C1 | C5 | O4 | H2 | 120.0° | 120.0° |
| C1 | C5 | O4 | H3 | 120.0° | 120.0° |
| C1 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C1 | C2 | H6 | 81.5° | 93.5° |
| C5 | C1 | O3 | H12 | 55.3° | 57.6° |
| C1 | C5 | O4 | H13 | 180.0° | 180.0° |
| O1 | C2 | C3 | H7 | 174.8° | 167.9° |
| S1 | C4 | C3 | H7 | 82.2° | 77.3° |
| O4 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C3 | H7 | 162.9° | 164.4° |
| H2 | C5 | O4 | H13 | 60.0° | 60.0° |
| H3 | C5 | O4 | H13 | 60.0° | 60.0° |
| H4 | C6 | C8 | H5 | 0.6° | 0.0° |
| H6 | C2 | C3 | H7 | 50.4° | 47.7° |
| H6 | C2 | O1 | H10 | 56.8° | 59.7° |
| H7 | C3 | O2 | H11 | 58.1° | 59.8° |
