T7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.48Å | |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C7 | sing | 1.46Å | 1.47Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 117.5° | 120.1° |
| O | C | C5 | 122.4° | 120.2° |
| C | O | H6 | 109.5° | 114.0° |
| C7 | C8 | C9 | 59.9° | 60.0° |
| C8 | C7 | N | 118.5° | 117.6° |
| C8 | C7 | C9 | 60.1° | 60.0° |
| C8 | C7 | H2 | 115.8° | 117.5° |
| C7 | C8 | H3 | 120.0° | 117.5° |
| C7 | C8 | H4 | 120.0° | 117.5° |
| C8 | C9 | C7 | 60.0° | 60.0° |
| C9 | C8 | H3 | 120.0° | 117.5° |
| C9 | C8 | H4 | 120.0° | 117.5° |
| C8 | C9 | H10 | 120.0° | 117.5° |
| C8 | C9 | H11 | 120.0° | 117.5° |
| C | C1 | C2 | 120.3° | 120.1° |
| C1 | C | C5 | 120.0° | 119.7° |
| C | C1 | H7 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.4° |
| C2 | C1 | H7 | 119.9° | 119.9° |
| C1 | C2 | H8 | 119.9° | 119.8° |
| C7 | N | C6 | 123.1° | 120.0° |
| N | C7 | C9 | 119.0° | 117.5° |
| N | C7 | H2 | 116.1° | 115.5° |
| C7 | N | H5 | 118.5° | 120.0° |
| N | C6 | C5 | 117.1° | 120.0° |
| N | C6 | O1 | 122.3° | 120.0° |
| C6 | N | H5 | 118.4° | 120.0° |
| C | C5 | C6 | 126.2° | 120.2° |
| C | C5 | C4 | 118.0° | 119.6° |
| C9 | C7 | H2 | 115.8° | 117.4° |
| C7 | C9 | H10 | 120.0° | 117.6° |
| C7 | C9 | H11 | 120.0° | 117.5° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C3 | C2 | H8 | 119.9° | 119.8° |
| C2 | C3 | H9 | 119.8° | 119.8° |
| C6 | C5 | C4 | 115.8° | 120.2° |
| C5 | C6 | O1 | 120.5° | 120.0° |
| C5 | C4 | C3 | 121.1° | 119.9° |
| C5 | C4 | H1 | 119.5° | 120.1° |
| C3 | C4 | H1 | 119.4° | 120.0° |
| C4 | C3 | H9 | 119.8° | 119.9° |
| H3 | C8 | H4 | 109.4° | 115.5° |
| H10 | C9 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C5 | 178.4° | 180.0° |
| O | C | C1 | C2 | 178.0° | 180.0° |
| O | C | C5 | C6 | 4.8° | 0.0° |
| O | C | C5 | C4 | 176.4° | 180.0° |
| O | C | C1 | H7 | 2.0° | 0.1° |
| C7 | C8 | C9 | H3 | 109.4° | 107.5° |
| C7 | C8 | C9 | H4 | 109.4° | 107.6° |
| C8 | C7 | N | C9 | 69.6° | 68.7° |
| C8 | C7 | N | H2 | 144.7° | 145.8° |
| C8 | C7 | N | C6 | 120.3° | 136.3° |
| C8 | C7 | C9 | H2 | 106.2° | 107.5° |
| C7 | C8 | H3 | H4 | 144.8° | 145.8° |
| C8 | C7 | N | H5 | 59.7° | 43.6° |
| C7 | C8 | C9 | H10 | 109.5° | 107.5° |
| C7 | C8 | C9 | H11 | 109.5° | 107.5° |
| C9 | C8 | H3 | H4 | 144.8° | 145.6° |
| C8 | C9 | H10 | H11 | 144.8° | 145.7° |
| C | C1 | C2 | H7 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.9° | 0.3° |
| C1 | C | C5 | C6 | 176.9° | 180.0° |
| C1 | C | C5 | C4 | 1.9° | 0.0° |
| C1 | C | O | H6 | 180.0° | 90.0° |
| C | C1 | C2 | H8 | 179.1° | 180.0° |
| C2 | C1 | C | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C1 | C2 | C3 | H9 | 179.2° | 180.0° |
| C7 | N | C6 | H5 | 180.0° | 179.9° |
| N | C7 | C9 | H2 | 145.7° | 144.9° |
| C7 | N | C6 | C5 | 159.1° | 180.0° |
| C7 | N | C6 | O1 | 19.2° | 0.1° |
| N | C7 | C8 | H3 | 0.5° | 0.0° |
| N | C7 | C8 | H4 | 141.6° | 145.1° |
| N | C7 | C9 | H10 | 1.4° | 145.0° |
| N | C7 | C9 | H11 | 142.5° | 0.1° |
| N | C6 | C5 | C | 77.1° | 180.0° |
| C6 | N | C7 | C9 | 50.7° | 155.0° |
| N | C6 | C5 | O1 | 178.3° | 179.9° |
| N | C6 | C5 | C4 | 101.7° | 0.0° |
| C6 | N | C7 | H2 | 94.9° | 9.4° |
| C | C5 | C6 | C4 | 178.7° | 180.0° |
| C | C5 | C4 | C3 | 2.1° | 0.3° |
| C | C5 | C6 | O1 | 104.6° | 0.1° |
| C | C5 | C4 | H1 | 177.9° | 180.0° |
| C5 | C | O | H6 | 1.6° | 90.0° |
| C5 | C | C1 | H7 | 179.6° | 180.0° |
| C9 | C7 | N | H5 | 129.3° | 25.1° |
| C7 | C9 | H10 | H11 | 144.7° | 145.7° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C2 | C3 | C4 | H9 | 180.0° | 179.4° |
| C2 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C2 | C1 | H7 | 179.1° | 179.7° |
| C6 | C5 | C4 | C3 | 176.8° | 179.7° |
| C6 | C5 | C4 | H1 | 3.2° | 0.0° |
| C5 | C6 | N | H5 | 20.9° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | O1 | 76.6° | 180.0° |
| C5 | C4 | C3 | H9 | 179.2° | 179.9° |
| C4 | C3 | C2 | H8 | 179.3° | 179.7° |
| O1 | C6 | N | H5 | 160.8° | 180.0° |
| H1 | C4 | C3 | H9 | 0.8° | 0.3° |
| H2 | C7 | C8 | H3 | 144.3° | 145.1° |
| H2 | C7 | C8 | H4 | 3.2° | 0.0° |
| H2 | C7 | N | H5 | 85.0° | 170.6° |
| H2 | C7 | C9 | H10 | 144.3° | 0.0° |
| H2 | C7 | C9 | H11 | 3.3° | 145.0° |
| H3 | C8 | C9 | H10 | 0.0° | 145.0° |
| H3 | C8 | C9 | H11 | 141.1° | 0.0° |
| H4 | C8 | C9 | H10 | 141.1° | 0.0° |
| H4 | C8 | C9 | H11 | 0.0° | 145.0° |
| H7 | C1 | C2 | H8 | 0.9° | 0.0° |
| H8 | C2 | C3 | H9 | 0.7° | 0.3° |
