T9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.29Å | Aromatic |
| O | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| N | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.30Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N2 | C8 | sing | 1.49Å | 1.48Å | |
| N2 | C5 | sing | 1.49Å | 1.47Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | 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 | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.1° | 109.5° |
| C | C1 | C3 | 113.3° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C | C1 | H11 | 107.7° | 109.5° |
| C2 | C1 | C3 | 109.7° | 109.5° |
| C2 | C1 | H11 | 107.8° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C3 | O | 118.4° | 126.6° |
| C1 | C3 | N | 128.2° | 126.5° |
| C3 | C1 | H11 | 107.9° | 109.5° |
| O | C3 | N | 113.2° | 106.9° |
| C3 | O | N1 | 106.1° | 109.8° |
| C3 | N | C4 | 102.8° | 105.6° |
| O | N1 | C4 | 103.1° | 110.3° |
| N | C4 | N1 | 114.8° | 107.5° |
| N | C4 | C5 | 120.0° | 126.2° |
| N1 | C4 | C5 | 125.0° | 126.3° |
| C4 | C5 | N2 | 113.2° | 110.4° |
| C4 | C5 | C6 | 112.9° | 110.4° |
| C4 | C5 | H1 | 108.9° | 110.4° |
| C8 | N2 | C5 | 110.0° | 104.2° |
| N2 | C8 | C7 | 106.3° | 104.6° |
| N2 | C8 | H6 | 110.2° | 110.4° |
| N2 | C8 | H7 | 110.3° | 110.5° |
| C8 | N2 | H15 | 109.3° | 111.1° |
| N2 | C5 | C6 | 103.7° | 104.6° |
| N2 | C5 | H1 | 109.4° | 110.6° |
| C5 | N2 | H15 | 109.4° | 111.0° |
| C8 | C7 | C6 | 104.3° | 105.1° |
| C8 | C7 | H4 | 110.8° | 110.3° |
| C8 | C7 | H5 | 110.8° | 110.4° |
| C7 | C8 | H6 | 110.2° | 110.4° |
| C7 | C8 | H7 | 110.3° | 110.4° |
| C5 | C6 | C7 | 104.0° | 105.0° |
| C6 | C5 | H1 | 108.5° | 110.4° |
| C5 | C6 | H2 | 110.8° | 110.3° |
| C5 | C6 | H3 | 110.8° | 110.3° |
| C7 | C6 | H2 | 110.8° | 110.3° |
| C7 | C6 | H3 | 110.8° | 110.5° |
| C6 | C7 | H4 | 110.7° | 110.3° |
| C6 | C7 | H5 | 110.7° | 110.3° |
| H2 | C6 | H3 | 109.5° | 110.3° |
| H4 | C7 | H5 | 109.5° | 110.3° |
| H6 | C8 | H7 | 109.5° | 110.4° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H14 | 109.5° | 109.4° |
| H13 | C2 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 125.4° | 120.0° |
| C | C1 | C2 | H11 | 117.3° | 120.0° |
| C | C1 | C3 | H11 | 119.2° | 120.0° |
| C | C1 | C3 | O | 151.4° | 60.0° |
| C | C1 | C3 | N | 23.4° | 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° |
| C | C1 | C2 | H12 | 180.0° | 60.0° |
| C | C1 | C2 | H13 | 60.0° | 180.0° |
| C | C1 | C2 | H14 | 60.0° | 60.0° |
| C2 | C1 | C3 | H11 | 117.3° | 120.0° |
| C2 | C1 | C3 | O | 85.1° | 60.0° |
| C2 | C1 | C3 | N | 100.2° | 120.0° |
| C2 | C1 | C | H8 | 180.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 180.0° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C1 | C2 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C1 | C3 | O | N | 175.5° | 180.0° |
| C1 | C3 | O | N1 | 174.2° | 180.0° |
| C1 | C3 | N | C4 | 173.2° | 180.0° |
| C3 | C1 | C | H8 | 56.7° | 180.0° |
| C3 | C1 | C | H9 | 63.3° | 60.1° |
| C3 | C1 | C | H10 | 176.7° | 60.0° |
| C3 | C1 | C2 | H12 | 54.6° | 60.0° |
| C3 | C1 | C2 | H13 | 174.6° | 60.0° |
| C3 | C1 | C2 | H14 | 65.4° | 179.9° |
| O | C3 | N | C4 | 1.8° | 0.0° |
| C3 | O | N1 | C4 | 0.1° | 0.0° |
| O | C3 | C1 | H11 | 32.1° | 180.0° |
| N | C3 | O | N1 | 1.3° | 0.0° |
| C3 | N | C4 | N1 | 1.7° | 0.0° |
| C3 | N | C4 | C5 | 173.6° | 180.0° |
| N | C3 | C1 | H11 | 142.6° | 0.0° |
| O | N1 | C4 | N | 1.0° | 0.0° |
| O | N1 | C4 | C5 | 174.1° | 179.9° |
| N | C4 | N1 | C5 | 175.1° | 179.9° |
| N | C4 | C5 | N2 | 69.3° | 139.8° |
| N | C4 | C5 | C6 | 173.2° | 105.1° |
| N | C4 | C5 | H1 | 52.6° | 17.3° |
| N1 | C4 | C5 | N2 | 105.5° | 40.1° |
| N1 | C4 | C5 | C6 | 11.9° | 75.0° |
| N1 | C4 | C5 | H1 | 132.6° | 162.7° |
| C4 | C5 | N2 | C8 | 100.1° | 158.2° |
| C4 | C5 | N2 | C6 | 122.7° | 118.7° |
| C4 | C5 | N2 | H1 | 121.6° | 122.4° |
| C4 | C5 | C6 | H1 | 120.9° | 122.3° |
| C4 | C5 | C6 | C7 | 89.3° | 142.6° |
| C4 | C5 | C6 | H2 | 29.9° | 23.7° |
| C4 | C5 | C6 | H3 | 151.6° | 98.3° |
| C4 | C5 | N2 | H15 | 20.0° | 38.6° |
| C8 | N2 | C5 | H15 | 120.1° | 119.6° |
| N2 | C8 | C7 | H6 | 119.5° | 118.8° |
| N2 | C8 | C7 | H7 | 119.5° | 118.9° |
| C8 | N2 | C5 | C6 | 22.7° | 39.5° |
| N2 | C8 | C7 | C6 | 18.5° | 23.9° |
| C8 | N2 | C5 | H1 | 138.3° | 79.3° |
| N2 | C8 | C7 | H4 | 137.6° | 95.0° |
| N2 | C8 | C7 | H5 | 100.7° | 142.8° |
| N2 | C8 | H6 | H7 | 121.5° | 122.5° |
| C5 | N2 | C8 | C7 | 2.8° | 39.6° |
| N2 | C5 | C6 | H1 | 116.2° | 119.0° |
| N2 | C5 | C6 | C7 | 33.6° | 23.9° |
| N2 | C5 | C6 | H2 | 152.7° | 95.0° |
| N2 | C5 | C6 | H3 | 85.6° | 142.9° |
| C5 | N2 | C8 | H6 | 122.3° | 158.3° |
| C5 | N2 | C8 | H7 | 116.7° | 79.3° |
| C8 | C7 | C6 | C5 | 32.0° | 0.0° |
| C8 | C7 | C6 | H4 | 119.2° | 118.9° |
| C8 | C7 | C6 | H5 | 119.2° | 119.0° |
| C8 | C7 | C6 | H2 | 151.1° | 118.9° |
| C8 | C7 | C6 | H3 | 87.1° | 118.9° |
| C8 | C7 | H4 | H5 | 122.5° | 122.3° |
| C7 | C8 | H6 | H7 | 121.4° | 122.3° |
| C7 | C8 | N2 | H15 | 122.9° | 80.0° |
| C5 | C6 | C7 | H2 | 119.1° | 118.9° |
| C5 | C6 | C7 | H3 | 119.1° | 118.9° |
| C5 | C6 | H2 | H3 | 122.5° | 122.1° |
| C5 | C6 | C7 | H4 | 151.1° | 118.9° |
| C5 | C6 | C7 | H5 | 87.2° | 119.0° |
| C6 | C5 | N2 | H15 | 142.7° | 80.1° |
| C7 | C6 | C5 | H1 | 149.8° | 95.1° |
| C7 | C6 | H2 | H3 | 122.6° | 122.3° |
| C6 | C7 | H4 | H5 | 122.4° | 122.1° |
| C6 | C7 | C8 | H6 | 101.0° | 142.7° |
| C6 | C7 | C8 | H7 | 138.0° | 95.0° |
| H1 | C5 | C6 | H2 | 91.0° | 146.0° |
| H1 | C5 | C6 | H3 | 30.7° | 23.9° |
| H1 | C5 | N2 | H15 | 101.6° | 161.1° |
| H2 | C6 | C7 | H4 | 89.7° | 0.0° |
| H2 | C6 | C7 | H5 | 31.9° | 122.1° |
| H3 | C6 | C7 | H4 | 32.0° | 122.2° |
| H3 | C6 | C7 | H5 | 153.7° | 0.1° |
| H4 | C7 | C8 | H6 | 18.1° | 23.8° |
| H4 | C7 | C8 | H7 | 102.8° | 146.1° |
| H5 | C7 | C8 | H6 | 139.8° | 98.5° |
| H5 | C7 | C8 | H7 | 18.8° | 23.8° |
| H6 | C8 | N2 | H15 | 117.6° | 38.7° |
| H7 | C8 | N2 | H15 | 3.3° | 161.2° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H8 | C | C1 | H11 | 62.7° | 60.0° |
| H9 | C | C1 | H11 | 177.3° | 60.0° |
| H10 | C | C1 | H11 | 57.3° | 180.0° |
| H11 | C1 | C2 | H12 | 62.7° | 180.0° |
| H11 | C1 | C2 | H13 | 57.3° | 60.0° |
| H11 | C1 | C2 | H14 | 177.2° | 60.1° |
| H12 | C2 | H13 | H14 | 120.0° | 119.9° |
