T9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.50Å | 1.50Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O1 | doub | 1.22Å | 1.21Å | |
| C2 | O | sing | 1.35Å | 1.34Å | |
| O | C1 | sing | 1.45Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C7 | 116.9° | 121.8° |
| N1 | C6 | C5 | 123.9° | 120.7° |
| N1 | C6 | H2 | 118.0° | 119.6° |
| N1 | C7 | C8 | 124.9° | 120.6° |
| N1 | C7 | H3 | 117.6° | 119.6° |
| C6 | C5 | C4 | 117.3° | 119.0° |
| C6 | C5 | H1 | 121.4° | 120.5° |
| C5 | C6 | H2 | 118.0° | 119.7° |
| C7 | C8 | C4 | 116.8° | 119.2° |
| C7 | C8 | C9 | 134.0° | 132.1° |
| C8 | C7 | H3 | 117.5° | 119.7° |
| C5 | C4 | C8 | 120.2° | 118.6° |
| C5 | C4 | C3 | 130.1° | 132.3° |
| C4 | C5 | H1 | 121.4° | 120.5° |
| C4 | C8 | C9 | 109.2° | 108.7° |
| C8 | C4 | C3 | 109.7° | 109.0° |
| C8 | C9 | N | 102.2° | 107.7° |
| C8 | C9 | H4 | 111.3° | 109.8° |
| C8 | C9 | H5 | 111.3° | 109.8° |
| C4 | C3 | N | 102.2° | 107.6° |
| C4 | C3 | H11 | 111.2° | 109.9° |
| C4 | C3 | H12 | 111.2° | 109.8° |
| C9 | N | C3 | 109.5° | 106.9° |
| C9 | N | C2 | 122.3° | 126.6° |
| N | C9 | H4 | 111.2° | 109.8° |
| N | C9 | H5 | 111.3° | 109.8° |
| C3 | N | C2 | 128.1° | 126.6° |
| N | C3 | H11 | 111.2° | 110.3° |
| N | C3 | H12 | 111.3° | 109.3° |
| N | C2 | O1 | 123.8° | 120.0° |
| N | C2 | O | 111.5° | 120.0° |
| O1 | C2 | O | 124.7° | 119.9° |
| C2 | O | C1 | 116.1° | 117.1° |
| O | C1 | C | 108.0° | 109.5° |
| O | C1 | H6 | 109.8° | 109.5° |
| O | C1 | H7 | 109.9° | 109.5° |
| C | C1 | H6 | 109.8° | 109.5° |
| C | C1 | H7 | 109.8° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.8° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.4° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | N1 | C7 | C8 | 0.5° | 0.3° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | N1 | C7 | H3 | 179.5° | 180.0° |
| C7 | N1 | C6 | C5 | 0.4° | 0.0° |
| N1 | C7 | C8 | H3 | 180.0° | 179.7° |
| N1 | C7 | C8 | C4 | 0.1° | 0.6° |
| N1 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | N1 | C6 | H2 | 179.7° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C8 | 0.8° | 0.3° |
| C6 | C5 | C4 | C3 | 176.6° | 180.0° |
| C7 | C8 | C4 | C5 | 0.8° | 0.6° |
| C7 | C8 | C4 | C9 | 179.9° | 179.6° |
| C7 | C8 | C4 | C3 | 177.2° | 179.6° |
| C7 | C8 | C9 | N | 162.0° | 180.0° |
| C7 | C8 | C9 | H4 | 43.2° | 60.4° |
| C7 | C8 | C9 | H5 | 79.1° | 60.5° |
| C5 | C4 | C8 | C3 | 177.9° | 179.8° |
| C5 | C4 | C8 | C9 | 179.1° | 179.9° |
| C5 | C4 | C3 | N | 164.2° | 179.4° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H11 | 77.0° | 60.5° |
| C5 | C4 | C3 | H12 | 45.4° | 60.5° |
| C4 | C8 | C9 | N | 18.1° | 0.5° |
| C8 | C4 | C3 | N | 13.5° | 0.4° |
| C8 | C4 | C5 | H1 | 179.1° | 179.7° |
| C4 | C8 | C7 | H3 | 179.9° | 179.7° |
| C4 | C8 | C9 | H4 | 136.9° | 120.1° |
| C4 | C8 | C9 | H5 | 100.7° | 119.0° |
| C8 | C4 | C3 | H11 | 105.3° | 119.8° |
| C8 | C4 | C3 | H12 | 132.3° | 119.3° |
| C9 | C8 | C4 | C3 | 2.9° | 0.1° |
| C8 | C9 | N | H4 | 118.8° | 119.6° |
| C8 | C9 | N | H5 | 118.8° | 119.6° |
| C8 | C9 | N | C3 | 27.2° | 0.7° |
| C8 | C9 | N | C2 | 149.0° | 180.0° |
| C9 | C8 | C7 | H3 | 0.2° | 0.3° |
| C8 | C9 | H4 | H5 | 123.4° | 120.9° |
| C4 | C3 | N | C9 | 25.5° | 0.7° |
| C4 | C3 | N | H11 | 118.8° | 119.9° |
| C4 | C3 | N | H12 | 118.8° | 119.2° |
| C4 | C3 | N | C2 | 150.4° | 180.0° |
| C3 | C4 | C5 | H1 | 3.4° | 0.0° |
| C4 | C3 | H11 | H12 | 123.4° | 120.9° |
| C9 | N | C3 | C2 | 175.9° | 179.3° |
| C9 | N | C2 | O1 | 1.9° | 180.0° |
| C9 | N | C2 | O | 175.7° | 0.0° |
| N | C9 | H4 | H5 | 123.4° | 120.8° |
| C9 | N | C3 | H11 | 93.3° | 119.2° |
| C9 | N | C3 | H12 | 144.3° | 119.9° |
| C3 | N | C2 | O1 | 177.4° | 0.8° |
| C3 | N | C2 | O | 0.2° | 179.1° |
| C3 | N | C9 | H4 | 146.0° | 120.3° |
| C3 | N | C9 | H5 | 91.6° | 118.8° |
| N | C3 | H11 | H12 | 123.4° | 120.6° |
| N | C2 | O1 | O | 177.3° | 180.0° |
| N | C2 | O | C1 | 175.4° | 180.0° |
| C2 | N | C9 | H4 | 30.2° | 60.4° |
| C2 | N | C9 | H5 | 92.2° | 60.4° |
| C2 | N | C3 | H11 | 90.8° | 60.1° |
| C2 | N | C3 | H12 | 31.6° | 60.8° |
| O1 | C2 | O | C1 | 7.0° | 0.0° |
| C2 | O | C1 | C | 162.3° | 180.0° |
| C2 | O | C1 | H6 | 42.5° | 60.0° |
| C2 | O | C1 | H7 | 78.0° | 59.9° |
| O | C1 | C | H6 | 119.7° | 120.0° |
| O | C1 | C | H7 | 119.8° | 120.1° |
| O | C1 | H6 | H7 | 120.7° | 120.0° |
| O | C1 | C | H8 | 180.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 59.9° |
| O | C1 | C | H10 | 60.0° | 180.0° |
| C | C1 | H6 | H7 | 120.7° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.0° |
| H6 | C1 | C | H8 | 60.2° | 180.0° |
| H6 | C1 | C | H9 | 179.7° | 60.1° |
| H6 | C1 | C | H10 | 59.7° | 60.0° |
| H7 | C1 | C | H8 | 60.2° | 60.1° |
| H7 | C1 | C | H9 | 59.8° | 180.0° |
| H7 | C1 | C | H10 | 179.8° | 59.9° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
