U9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | doub | 1.28Å | 1.29Å | Aromatic |
| N2 | S | sing | 1.70Å | 1.68Å | Aromatic |
| N1 | C7 | sing | 1.31Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| S | C6 | sing | 1.72Å | 1.72Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.39Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N | C5 | sing | 1.35Å | 1.36Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C1 | C4 | sing | 1.54Å | 1.54Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C4 | O | sing | 1.44Å | 1.44Å | |
| O | C3 | sing | 1.44Å | 1.44Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | S | 111.4° | 106.6° |
| N2 | N1 | C7 | 115.6° | 118.8° |
| N2 | S | C6 | 91.5° | 94.7° |
| N1 | C7 | C6 | 112.6° | 115.5° |
| N1 | C7 | H2 | 123.7° | 122.3° |
| C7 | C6 | S | 108.9° | 104.4° |
| C7 | C6 | N | 132.1° | 127.7° |
| C6 | C7 | H2 | 123.7° | 122.3° |
| S | C6 | N | 119.0° | 127.8° |
| C6 | N | C5 | 125.9° | 120.0° |
| C6 | N | H3 | 117.0° | 120.0° |
| C | C1 | C4 | 117.3° | 110.5° |
| C | C1 | C2 | 113.5° | 110.5° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C | C1 | H7 | 108.2° | 110.5° |
| N | C5 | O1 | 123.9° | 120.0° |
| N | C5 | C4 | 114.7° | 120.0° |
| C5 | N | H3 | 117.1° | 120.0° |
| O1 | C5 | C4 | 121.4° | 120.0° |
| C5 | C4 | C1 | 113.6° | 110.0° |
| C5 | C4 | O | 111.0° | 109.9° |
| C5 | C4 | H1 | 108.6° | 109.9° |
| C4 | C1 | C2 | 101.0° | 104.2° |
| C1 | C4 | O | 105.7° | 107.3° |
| C1 | C4 | H1 | 108.3° | 109.9° |
| C4 | C1 | H7 | 108.0° | 110.5° |
| C1 | C2 | C3 | 102.4° | 102.1° |
| C2 | C1 | H7 | 108.3° | 110.6° |
| C1 | C2 | H8 | 111.2° | 110.9° |
| C1 | C2 | H9 | 111.2° | 110.9° |
| C4 | O | C3 | 109.1° | 107.0° |
| O | C4 | H1 | 109.7° | 109.9° |
| O | C3 | C2 | 107.1° | 103.5° |
| O | C3 | H10 | 110.1° | 110.6° |
| O | C3 | H11 | 110.0° | 110.6° |
| C3 | C2 | H8 | 111.2° | 110.9° |
| C3 | C2 | H9 | 111.2° | 110.9° |
| C2 | C3 | H10 | 110.0° | 110.7° |
| C2 | C3 | H11 | 110.1° | 110.6° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.4° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 110.9° |
| H10 | C3 | H11 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | C7 | C6 | 0.1° | 0.0° |
| N1 | N2 | S | C6 | 0.1° | 0.0° |
| N2 | N1 | C7 | H2 | 179.9° | 180.0° |
| S | N2 | N1 | C7 | 0.1° | 0.0° |
| N2 | S | C6 | C7 | 0.0° | 0.0° |
| N2 | S | C6 | N | 179.8° | 180.0° |
| N1 | C7 | C6 | H2 | 180.0° | 180.0° |
| N1 | C7 | C6 | S | 0.0° | 0.0° |
| N1 | C7 | C6 | N | 179.9° | 180.0° |
| C7 | C6 | S | N | 179.8° | 179.9° |
| C7 | C6 | N | C5 | 13.9° | 180.0° |
| C7 | C6 | N | H3 | 166.1° | 0.0° |
| S | C6 | N | C5 | 166.3° | 0.0° |
| S | C6 | C7 | H2 | 180.0° | 180.0° |
| S | C6 | N | H3 | 13.7° | 180.0° |
| C6 | N | C5 | H3 | 180.0° | 180.0° |
| C6 | N | C5 | O1 | 0.8° | 0.0° |
| C6 | N | C5 | C4 | 179.7° | 180.0° |
| N | C6 | C7 | H2 | 0.1° | 0.1° |
| C | C1 | C4 | C5 | 30.6° | 2.9° |
| C | C1 | C4 | C2 | 123.9° | 118.6° |
| C | C1 | C4 | H7 | 122.6° | 122.6° |
| C | C1 | C2 | H7 | 120.2° | 122.6° |
| C | C1 | C4 | O | 91.3° | 116.6° |
| C | C1 | C2 | C3 | 89.2° | 139.6° |
| C | C1 | C4 | H1 | 151.3° | 124.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.1° |
| C | C1 | C2 | H8 | 29.7° | 21.3° |
| C | C1 | C2 | H9 | 152.0° | 102.3° |
| N | C5 | O1 | C4 | 178.9° | 180.0° |
| N | C5 | C4 | C1 | 49.8° | 65.6° |
| N | C5 | C4 | O | 168.7° | 176.5° |
| N | C5 | C4 | H1 | 70.8° | 55.4° |
| O1 | C5 | C4 | C1 | 131.3° | 114.4° |
| O1 | C5 | C4 | O | 12.4° | 3.5° |
| O1 | C5 | C4 | H1 | 108.2° | 124.5° |
| O1 | C5 | N | H3 | 179.2° | 180.0° |
| C5 | C4 | C1 | O | 121.9° | 119.5° |
| C5 | C4 | C1 | H1 | 120.7° | 121.0° |
| C5 | C4 | C1 | C2 | 154.4° | 121.5° |
| C5 | C4 | O | H1 | 119.9° | 121.0° |
| C5 | C4 | O | C3 | 138.3° | 146.1° |
| C4 | C5 | N | H3 | 0.3° | 0.0° |
| C5 | C4 | C1 | H7 | 92.0° | 119.6° |
| C4 | C1 | C2 | H7 | 113.4° | 118.8° |
| C1 | C4 | O | H1 | 116.5° | 119.4° |
| C1 | C4 | O | C3 | 14.8° | 26.5° |
| C4 | C1 | C2 | C3 | 37.2° | 20.9° |
| C4 | C1 | C | H4 | 180.0° | 60.0° |
| C4 | C1 | C | H5 | 60.0° | 180.0° |
| C4 | C1 | C | H6 | 60.0° | 59.9° |
| C4 | C1 | C2 | H8 | 156.1° | 97.3° |
| C4 | C1 | C2 | H9 | 81.6° | 139.1° |
| C2 | C1 | C4 | O | 32.6° | 2.0° |
| C1 | C2 | C3 | O | 30.1° | 37.1° |
| C1 | C2 | C3 | H8 | 118.8° | 118.2° |
| C1 | C2 | C3 | H9 | 118.8° | 118.1° |
| C2 | C1 | C4 | H1 | 84.9° | 117.4° |
| C2 | C1 | C | H4 | 62.7° | 174.8° |
| C2 | C1 | C | H5 | 57.3° | 65.3° |
| C2 | C1 | C | H6 | 177.3° | 54.8° |
| C1 | C2 | H8 | H9 | 123.3° | 123.6° |
| C1 | C2 | C3 | H10 | 149.7° | 81.4° |
| C1 | C2 | C3 | H11 | 89.5° | 155.5° |
| C4 | O | C3 | C2 | 9.6° | 40.1° |
| O | C4 | C1 | H7 | 146.2° | 120.8° |
| C4 | O | C3 | H10 | 129.2° | 78.5° |
| C4 | O | C3 | H11 | 110.0° | 158.6° |
| O | C3 | C2 | H10 | 119.6° | 118.5° |
| O | C3 | C2 | H11 | 119.6° | 118.5° |
| C3 | O | C4 | H1 | 101.8° | 92.9° |
| O | C3 | C2 | H8 | 149.0° | 81.1° |
| O | C3 | C2 | H9 | 88.7° | 155.2° |
| O | C3 | H10 | H11 | 121.1° | 122.9° |
| C3 | C2 | C1 | H7 | 150.6° | 97.8° |
| C3 | C2 | H8 | H9 | 123.3° | 123.7° |
| C2 | C3 | H10 | H11 | 121.1° | 123.0° |
| H1 | C4 | C1 | H7 | 28.7° | 1.4° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H4 | C | C1 | H7 | 57.5° | 62.5° |
| H5 | C | C1 | H7 | 177.5° | 57.4° |
| H6 | C | C1 | H7 | 62.4° | 177.5° |
| H7 | C1 | C2 | H8 | 90.5° | 143.9° |
| H7 | C1 | C2 | H9 | 31.8° | 20.3° |
| H8 | C2 | C3 | H10 | 91.4° | 160.4° |
| H8 | C2 | C3 | H11 | 29.3° | 37.4° |
| H9 | C2 | C3 | H10 | 30.9° | 36.7° |
| H9 | C2 | C3 | H11 | 151.7° | 86.3° |
