TQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.35Å | 1.40Å | |
| C8 | C7 | sing | 1.41Å | 1.52Å | |
| N3 | C7 | sing | 1.38Å | 1.44Å | |
| C9 | N1 | sing | 1.36Å | 1.33Å | |
| C7 | N2 | doub | 1.33Å | 1.41Å | |
| C5 | O3 | sing | 1.43Å | 1.40Å | |
| C5 | C1 | sing | 1.53Å | 1.53Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| N1 | C4 | sing | 1.46Å | 1.47Å | |
| N2 | C6 | sing | 1.33Å | 1.40Å | |
| C3 | O2 | sing | 1.43Å | 1.39Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C3 | C2 | sing | 1.52Å | 1.54Å | |
| C6 | O4 | doub | 1.22Å | 1.37Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | S1 | sing | 1.84Å | 1.80Å | |
| C4 | S1 | sing | 1.84Å | 1.81Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 112.1° | 118.9° |
| C8 | C9 | N1 | 124.7° | 119.3° |
| C9 | C8 | H6 | 124.0° | 120.5° |
| C8 | C9 | H10 | 117.7° | 120.3° |
| C8 | C7 | N3 | 122.4° | 120.1° |
| C8 | C7 | N2 | 123.2° | 119.6° |
| C7 | C8 | H6 | 123.9° | 120.5° |
| N3 | C7 | N2 | 114.4° | 120.3° |
| C7 | N3 | H1 | 120.0° | 120.0° |
| C7 | N3 | H2 | 120.0° | 120.0° |
| C9 | N1 | C6 | 120.8° | 120.3° |
| C9 | N1 | C4 | 121.1° | 119.8° |
| N1 | C9 | H10 | 117.7° | 120.4° |
| C7 | N2 | C6 | 113.2° | 120.7° |
| O3 | C5 | C1 | 108.7° | 109.5° |
| O3 | C5 | H4 | 109.7° | 109.5° |
| O3 | C5 | H5 | 109.6° | 109.5° |
| C5 | O3 | H13 | 109.5° | 114.0° |
| C5 | C1 | C2 | 109.2° | 110.8° |
| C5 | C1 | S1 | 109.4° | 110.8° |
| C1 | C5 | H4 | 109.7° | 109.5° |
| C1 | C5 | H5 | 109.7° | 109.5° |
| C5 | C1 | H7 | 111.2° | 110.7° |
| C6 | N1 | C4 | 118.1° | 119.8° |
| N1 | C6 | N2 | 126.0° | 121.1° |
| N1 | C6 | O4 | 120.0° | 119.4° |
| N1 | C4 | C3 | 115.2° | 110.8° |
| N1 | C4 | S1 | 107.8° | 110.8° |
| N1 | C4 | H3 | 110.8° | 110.8° |
| N2 | C6 | O4 | 114.0° | 119.5° |
| O2 | C3 | C4 | 111.4° | 108.9° |
| O2 | C3 | C2 | 108.3° | 108.9° |
| O2 | C3 | H9 | 112.4° | 108.9° |
| C3 | O2 | H12 | 109.5° | 114.0° |
| C4 | C3 | C2 | 104.2° | 112.6° |
| C3 | C4 | S1 | 105.9° | 102.6° |
| C3 | C4 | H3 | 109.9° | 110.9° |
| C4 | C3 | H9 | 110.1° | 108.9° |
| C3 | C2 | C1 | 106.3° | 112.6° |
| C3 | C2 | O1 | 109.2° | 108.9° |
| C3 | C2 | H8 | 110.3° | 108.8° |
| C2 | C3 | H9 | 110.1° | 108.7° |
| C2 | C1 | S1 | 107.8° | 102.6° |
| C1 | C2 | O1 | 107.9° | 108.9° |
| C2 | C1 | H7 | 111.3° | 110.8° |
| C1 | C2 | H8 | 110.5° | 108.8° |
| C1 | S1 | C4 | 93.9° | 94.8° |
| S1 | C1 | H7 | 107.9° | 110.9° |
| S1 | C4 | H3 | 106.7° | 110.8° |
| O1 | C2 | H8 | 112.5° | 108.8° |
| C2 | O1 | H11 | 109.5° | 114.0° |
| H1 | N3 | H2 | 119.9° | 120.0° |
| H4 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 180.0° | 179.6° |
| C9 | C8 | C7 | N3 | 179.4° | 179.8° |
| C8 | C9 | N1 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 0.5° | 0.7° |
| C8 | C9 | N1 | C6 | 0.4° | 0.1° |
| C8 | C9 | N1 | C4 | 179.9° | 179.7° |
| C8 | C7 | N3 | N2 | 179.0° | 179.5° |
| C7 | C8 | C9 | N1 | 0.5° | 0.4° |
| C8 | C7 | N2 | C6 | 0.4° | 0.5° |
| C8 | C7 | N3 | H1 | 179.0° | 179.5° |
| C8 | C7 | N3 | H2 | 1.0° | 0.5° |
| C7 | C8 | C9 | H10 | 179.5° | 179.5° |
| N3 | C7 | N2 | C6 | 179.4° | 180.0° |
| C7 | N3 | H1 | H2 | 180.0° | 180.0° |
| N3 | C7 | C8 | H6 | 0.6° | 0.2° |
| C9 | N1 | C6 | C4 | 179.6° | 179.7° |
| C9 | N1 | C6 | N2 | 0.3° | 0.3° |
| C9 | N1 | C4 | C3 | 41.7° | 130.1° |
| C9 | N1 | C6 | O4 | 179.8° | 179.7° |
| C9 | N1 | C4 | S1 | 76.3° | 116.8° |
| C9 | N1 | C4 | H3 | 167.2° | 6.5° |
| N1 | C9 | C8 | H6 | 179.5° | 180.0° |
| C7 | N2 | C6 | N1 | 0.3° | 0.0° |
| C7 | N2 | C6 | O4 | 179.8° | 180.0° |
| N2 | C7 | N3 | H1 | 0.0° | 0.0° |
| N2 | C7 | N3 | H2 | 180.0° | 180.0° |
| N2 | C7 | C8 | H6 | 179.6° | 179.7° |
| O3 | C5 | C1 | H4 | 119.9° | 120.0° |
| O3 | C5 | C1 | H5 | 119.8° | 120.0° |
| O3 | C5 | C1 | C2 | 107.7° | 55.0° |
| O3 | C5 | C1 | S1 | 134.6° | 58.2° |
| O3 | C5 | H4 | H5 | 120.3° | 120.0° |
| O3 | C5 | C1 | H7 | 15.5° | 178.4° |
| C5 | C1 | C2 | C3 | 85.6° | 142.8° |
| C5 | C1 | C2 | S1 | 118.8° | 118.3° |
| C5 | C1 | C2 | H7 | 123.1° | 123.3° |
| C5 | C1 | S1 | H7 | 121.1° | 123.3° |
| C5 | C1 | S1 | C4 | 111.7° | 152.8° |
| C5 | C1 | C2 | O1 | 157.3° | 96.3° |
| C1 | C5 | H4 | H5 | 120.4° | 120.0° |
| C5 | C1 | C2 | H8 | 34.0° | 22.1° |
| C1 | C5 | O3 | H13 | 180.0° | 180.0° |
| N1 | C6 | N2 | O4 | 179.9° | 180.0° |
| C6 | N1 | C4 | C3 | 137.9° | 49.6° |
| C6 | N1 | C4 | S1 | 104.1° | 63.6° |
| C6 | N1 | C4 | H3 | 12.4° | 173.1° |
| C6 | N1 | C9 | H10 | 179.6° | 180.0° |
| C4 | N1 | C6 | N2 | 180.0° | 180.0° |
| N1 | C4 | C3 | O2 | 81.6° | 96.4° |
| N1 | C4 | C3 | S1 | 119.1° | 118.3° |
| N1 | C4 | C3 | H3 | 126.0° | 123.4° |
| N1 | C4 | C3 | C2 | 161.9° | 142.8° |
| C4 | N1 | C6 | O4 | 0.2° | 0.1° |
| N1 | C4 | S1 | C1 | 144.9° | 152.7° |
| N1 | C4 | S1 | H3 | 119.1° | 123.3° |
| N1 | C4 | C3 | H9 | 43.8° | 22.1° |
| C4 | N1 | C9 | H10 | 0.1° | 0.3° |
| O2 | C3 | C4 | C2 | 116.6° | 120.8° |
| O2 | C3 | C4 | H9 | 125.3° | 118.5° |
| O2 | C3 | C2 | H9 | 123.2° | 118.5° |
| O2 | C3 | C2 | C1 | 167.5° | 120.8° |
| O2 | C3 | C4 | S1 | 159.3° | 145.3° |
| O2 | C3 | C2 | O1 | 51.3° | 0.0° |
| O2 | C3 | C4 | H3 | 44.4° | 27.0° |
| O2 | C3 | C2 | H8 | 72.8° | 118.5° |
| C4 | C3 | C2 | H9 | 118.1° | 120.7° |
| C4 | C3 | C2 | C1 | 48.8° | 0.0° |
| C3 | C4 | S1 | C1 | 21.1° | 34.5° |
| C3 | C4 | S1 | H3 | 117.0° | 118.4° |
| C4 | C3 | C2 | O1 | 67.4° | 120.8° |
| C4 | C3 | C2 | H8 | 168.5° | 120.7° |
| C4 | C3 | O2 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 117.1° | 120.9° |
| C3 | C2 | C1 | H8 | 119.6° | 120.7° |
| C3 | C2 | C1 | S1 | 33.1° | 24.5° |
| C2 | C3 | C4 | S1 | 42.8° | 24.5° |
| C3 | C2 | O1 | H8 | 122.7° | 118.4° |
| C2 | C3 | C4 | H3 | 72.2° | 93.8° |
| C3 | C2 | C1 | H7 | 151.3° | 93.9° |
| C3 | C2 | O1 | H11 | 180.0° | 175.5° |
| C2 | C3 | O2 | H12 | 66.0° | 57.0° |
| C2 | C1 | S1 | H7 | 120.3° | 118.4° |
| C2 | C1 | S1 | C4 | 6.9° | 34.5° |
| C1 | C2 | O1 | H8 | 122.1° | 118.5° |
| C2 | C1 | C5 | H4 | 132.4° | 175.0° |
| C2 | C1 | C5 | H5 | 12.2° | 65.0° |
| C1 | C2 | C3 | H9 | 69.3° | 120.7° |
| C1 | C2 | O1 | H11 | 64.9° | 61.4° |
| S1 | C1 | C2 | O1 | 83.9° | 145.4° |
| C1 | S1 | C4 | H3 | 96.0° | 83.9° |
| S1 | C1 | C5 | H4 | 14.7° | 61.8° |
| S1 | C1 | C5 | H5 | 105.6° | 178.2° |
| S1 | C1 | C2 | H8 | 152.7° | 96.2° |
| C4 | S1 | C1 | H7 | 127.3° | 83.9° |
| S1 | C4 | C3 | H9 | 75.3° | 96.1° |
| O1 | C2 | C1 | H7 | 34.2° | 27.0° |
| O1 | C2 | C3 | H9 | 174.5° | 118.4° |
| H3 | C4 | C3 | H9 | 169.8° | 145.6° |
| H4 | C5 | C1 | H7 | 104.4° | 61.6° |
| H4 | C5 | O3 | H13 | 60.1° | 60.0° |
| H5 | C5 | C1 | H7 | 135.4° | 58.4° |
| H5 | C5 | O3 | H13 | 60.2° | 60.0° |
| H6 | C8 | C9 | H10 | 0.5° | 0.0° |
| H7 | C1 | C2 | H8 | 89.1° | 145.4° |
| H8 | C2 | C3 | H9 | 50.4° | 0.0° |
| H8 | C2 | O1 | H11 | 57.3° | 57.1° |
| H9 | C3 | O2 | H12 | 55.9° | 61.4° |
