TQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C9 | C6 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| O | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| O | C5 | sing | 1.34Å | 1.34Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.30Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.47Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C5 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.45Å | |
| N | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C6 | 88.7° | 87.1° |
| C9 | C8 | C7 | 88.6° | 87.0° |
| C9 | C8 | H4 | 114.4° | 113.6° |
| C9 | C8 | H5 | 114.4° | 113.7° |
| C8 | C9 | H11 | 114.4° | 113.6° |
| C8 | C9 | H12 | 114.4° | 113.6° |
| C9 | C6 | C5 | 113.6° | 113.6° |
| C9 | C6 | C7 | 88.7° | 87.1° |
| C9 | C6 | H1 | 112.6° | 113.7° |
| C6 | C9 | H11 | 114.4° | 113.6° |
| C6 | C9 | H12 | 114.4° | 113.6° |
| C8 | C7 | C6 | 88.8° | 87.1° |
| C8 | C7 | H2 | 114.3° | 113.6° |
| C8 | C7 | H3 | 114.4° | 113.7° |
| C7 | C8 | H4 | 114.4° | 113.6° |
| C7 | C8 | H5 | 114.4° | 113.6° |
| N2 | O | C5 | 106.2° | 110.1° |
| O | N2 | C4 | 102.7° | 110.1° |
| O | C5 | C6 | 117.8° | 126.4° |
| O | C5 | N3 | 113.4° | 107.2° |
| N2 | C4 | N3 | 115.2° | 107.1° |
| N2 | C4 | C3 | 121.4° | 126.5° |
| C | N | C3 | 128.9° | 126.5° |
| C | N | C1 | 124.7° | 126.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.4° |
| N | C | H8 | 109.5° | 109.4° |
| C5 | C6 | C7 | 113.8° | 113.6° |
| C6 | C5 | N3 | 128.8° | 126.4° |
| C5 | C6 | H1 | 113.4° | 112.9° |
| C7 | C6 | H1 | 112.5° | 113.6° |
| C6 | C7 | H2 | 114.4° | 113.6° |
| C6 | C7 | H3 | 114.3° | 113.6° |
| C5 | N3 | C4 | 102.6° | 105.6° |
| N3 | C4 | C3 | 123.4° | 126.4° |
| C4 | C3 | N | 123.8° | 125.8° |
| C4 | C3 | N1 | 124.9° | 125.8° |
| C3 | N | C1 | 106.4° | 107.0° |
| N | C3 | N1 | 111.4° | 108.4° |
| N | C1 | C2 | 106.4° | 107.0° |
| N | C1 | H9 | 126.8° | 126.5° |
| C3 | N1 | C2 | 105.1° | 109.2° |
| C1 | C2 | N1 | 110.8° | 108.4° |
| C2 | C1 | H9 | 126.8° | 126.5° |
| C1 | C2 | H10 | 124.6° | 125.8° |
| N1 | C2 | H10 | 124.6° | 125.8° |
| H2 | C7 | H3 | 109.5° | 112.9° |
| H4 | C8 | H5 | 109.5° | 112.9° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.4° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C6 | H11 | 116.3° | 114.6° |
| C8 | C9 | C6 | H12 | 116.3° | 114.5° |
| C9 | C8 | C7 | H4 | 116.3° | 114.5° |
| C9 | C8 | C7 | H5 | 116.3° | 114.7° |
| C8 | C9 | C6 | C5 | 132.7° | 89.1° |
| C8 | C9 | C6 | C7 | 17.2° | 25.4° |
| C8 | C9 | C6 | H1 | 96.7° | 140.0° |
| C9 | C8 | C7 | H2 | 133.5° | 139.9° |
| C9 | C8 | C7 | H3 | 99.1° | 89.1° |
| C9 | C8 | H4 | H5 | 130.0° | 131.4° |
| C8 | C9 | H11 | H12 | 129.9° | 131.2° |
| C9 | C6 | C5 | O | 57.0° | 37.5° |
| C9 | C6 | C5 | C7 | 99.5° | 97.5° |
| C9 | C6 | C5 | H1 | 130.2° | 131.3° |
| C9 | C6 | C7 | H1 | 113.9° | 114.6° |
| C9 | C6 | C5 | N3 | 122.8° | 142.5° |
| C9 | C6 | C7 | H2 | 133.5° | 140.0° |
| C9 | C6 | C7 | H3 | 99.1° | 89.2° |
| C6 | C9 | C8 | H4 | 99.0° | 89.1° |
| C6 | C9 | C8 | H5 | 133.5° | 140.0° |
| C6 | C9 | H11 | H12 | 129.8° | 131.2° |
| C8 | C7 | C6 | C5 | 132.5° | 89.1° |
| C8 | C7 | C6 | H2 | 116.3° | 114.5° |
| C8 | C7 | C6 | H3 | 116.3° | 114.6° |
| C8 | C7 | C6 | H1 | 96.7° | 140.0° |
| C8 | C7 | H2 | H3 | 129.8° | 131.3° |
| C7 | C8 | H4 | H5 | 129.9° | 131.2° |
| C7 | C8 | C9 | H11 | 99.1° | 89.1° |
| C7 | C8 | C9 | H12 | 133.6° | 140.0° |
| N2 | O | C5 | C6 | 179.8° | 180.0° |
| N2 | O | C5 | N3 | 0.0° | 0.0° |
| O | N2 | C4 | N3 | 0.1° | 0.0° |
| O | N2 | C4 | C3 | 179.2° | 180.0° |
| C5 | O | N2 | C4 | 0.1° | 0.0° |
| O | C5 | C6 | N3 | 179.8° | 180.0° |
| O | C5 | C6 | C7 | 42.5° | 60.0° |
| O | C5 | N3 | C4 | 0.1° | 0.0° |
| O | C5 | C6 | H1 | 172.8° | 168.8° |
| N2 | C4 | N3 | C5 | 0.2° | 0.0° |
| N2 | C4 | N3 | C3 | 179.3° | 180.0° |
| N2 | C4 | C3 | N | 0.6° | 0.0° |
| N2 | C4 | C3 | N1 | 178.9° | 180.0° |
| C | N | C3 | C4 | 0.8° | 0.1° |
| C | N | C3 | C1 | 179.7° | 179.9° |
| C | N | C3 | N1 | 179.6° | 179.9° |
| C | N | C1 | C2 | 179.7° | 179.9° |
| N | C | H6 | H7 | 120.0° | 119.9° |
| N | C | H6 | H8 | 120.0° | 120.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| C | N | C1 | H9 | 0.3° | 0.1° |
| C5 | C6 | C7 | H1 | 130.8° | 130.9° |
| C6 | C5 | N3 | C4 | 179.7° | 180.0° |
| C5 | C6 | C7 | H2 | 111.2° | 25.5° |
| C5 | C6 | C7 | H3 | 16.2° | 156.3° |
| C5 | C6 | C9 | H11 | 16.3° | 156.3° |
| C5 | C6 | C9 | H12 | 111.0° | 25.4° |
| C7 | C6 | C5 | N3 | 137.7° | 120.0° |
| C6 | C7 | H2 | H3 | 129.8° | 131.2° |
| C6 | C7 | C8 | H4 | 99.1° | 89.1° |
| C6 | C7 | C8 | H5 | 133.5° | 140.1° |
| C7 | C6 | C9 | H11 | 99.1° | 89.2° |
| C7 | C6 | C9 | H12 | 133.5° | 140.0° |
| C5 | N3 | C4 | C3 | 179.1° | 180.0° |
| N3 | C5 | C6 | H1 | 7.4° | 11.2° |
| N3 | C4 | C3 | N | 179.9° | 180.0° |
| N3 | C4 | C3 | N1 | 0.3° | 0.0° |
| C4 | C3 | N | N1 | 179.6° | 180.0° |
| C4 | C3 | N | C1 | 179.5° | 180.0° |
| C4 | C3 | N1 | C2 | 179.4° | 180.0° |
| C3 | N | C1 | C2 | 0.0° | 0.0° |
| N | C3 | N1 | C2 | 0.2° | 0.0° |
| C3 | N | C | H6 | 180.0° | 90.0° |
| C3 | N | C | H7 | 60.0° | 150.1° |
| C3 | N | C | H8 | 60.0° | 30.0° |
| C3 | N | C1 | H9 | 180.0° | 180.0° |
| C1 | N | C3 | N1 | 0.1° | 0.0° |
| N | C1 | C2 | H9 | 180.0° | 180.0° |
| N | C1 | C2 | N1 | 0.1° | 0.0° |
| C1 | N | C | H6 | 0.3° | 89.9° |
| C1 | N | C | H7 | 119.7° | 30.0° |
| C1 | N | C | H8 | 120.4° | 150.1° |
| N | C1 | C2 | H10 | 179.9° | 180.0° |
| C3 | N1 | C2 | C1 | 0.2° | 0.0° |
| C3 | N1 | C2 | H10 | 179.8° | 180.0° |
| C1 | C2 | N1 | H10 | 180.0° | 180.0° |
| N1 | C2 | C1 | H9 | 179.9° | 180.0° |
| H1 | C6 | C7 | H2 | 19.6° | 105.4° |
| H1 | C6 | C7 | H3 | 147.0° | 25.4° |
| H1 | C6 | C9 | H11 | 147.0° | 25.4° |
| H1 | C6 | C9 | H12 | 19.6° | 105.5° |
| H2 | C7 | C8 | H4 | 17.2° | 25.4° |
| H2 | C7 | C8 | H5 | 110.2° | 105.4° |
| H3 | C7 | C8 | H4 | 144.6° | 156.3° |
| H3 | C7 | C8 | H5 | 17.2° | 25.5° |
| H4 | C8 | C9 | H11 | 144.7° | 156.3° |
| H4 | C8 | C9 | H12 | 17.3° | 25.5° |
| H5 | C8 | C9 | H11 | 17.2° | 25.4° |
| H5 | C8 | C9 | H12 | 110.2° | 105.5° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
| H9 | C1 | C2 | H10 | 0.1° | 0.0° |
