LTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.23Å | 1.22Å | |
| C1 | N2 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.34Å | |
| C3 | C5 | sing | 1.49Å | 1.39Å | Aromatic |
| N3 | HN31 | sing | 0.99Å | 1.00Å | |
| N3 | HN32 | sing | 0.99Å | 1.00Å | |
| C5 | C7 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C4 | sing | 1.43Å | 1.47Å | |
| C4 | O3 | sing | 1.43Å | 1.42Å | |
| C4 | C6 | sing | 1.51Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C8 | sing | 1.52Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C8 | O4 | sing | 1.42Å | 1.44Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N2 | 121.3° | 120.2° |
| O1 | C1 | N1 | 116.7° | 121.7° |
| N2 | C1 | N1 | 122.0° | 118.1° |
| C1 | N2 | C3 | 118.5° | 121.1° |
| C1 | N1 | C7 | 119.4° | 120.9° |
| C1 | N1 | C4 | 117.6° | 121.3° |
| N2 | C3 | N3 | 118.8° | 120.2° |
| N2 | C3 | C5 | 122.0° | 121.6° |
| N3 | C3 | C5 | 119.2° | 118.2° |
| C3 | N3 | HN31 | 109.9° | 118.1° |
| C3 | N3 | HN32 | 125.0° | 118.1° |
| C3 | C5 | C7 | 117.9° | 116.4° |
| C3 | C5 | H5 | 121.0° | 120.5° |
| HN31 | N3 | HN32 | 125.0° | 123.9° |
| C7 | C5 | H5 | 121.0° | 123.1° |
| C5 | C7 | N1 | 120.2° | 121.9° |
| C5 | C7 | H7 | 119.9° | 121.2° |
| N1 | C7 | H7 | 119.9° | 116.9° |
| C7 | N1 | C4 | 123.0° | 117.8° |
| N1 | C4 | O3 | 107.6° | 110.0° |
| N1 | C4 | C6 | 111.6° | 113.2° |
| N1 | C4 | H4 | 108.1° | 109.1° |
| O3 | C4 | C6 | 105.2° | 103.6° |
| O3 | C4 | H4 | 114.1° | 108.7° |
| C4 | O3 | C2 | 108.9° | 104.5° |
| C6 | C4 | H4 | 110.3° | 112.2° |
| C4 | C6 | O2 | 105.4° | 103.6° |
| C4 | C6 | H61 | 110.8° | 112.3° |
| C4 | C6 | H62 | 111.7° | 113.3° |
| O3 | C2 | C8 | 111.8° | 109.3° |
| O3 | C2 | O2 | 107.3° | 110.1° |
| O3 | C2 | H2 | 110.7° | 108.9° |
| C8 | C2 | O2 | 112.9° | 109.9° |
| C8 | C2 | H2 | 104.7° | 110.1° |
| C2 | C8 | O4 | 109.0° | 109.0° |
| C2 | C8 | H81 | 109.6° | 110.4° |
| C2 | C8 | H82 | 109.7° | 110.5° |
| O2 | C2 | H2 | 109.4° | 108.5° |
| C2 | O2 | C6 | 106.6° | 104.8° |
| O4 | C8 | H81 | 109.6° | 108.9° |
| O4 | C8 | H82 | 109.7° | 108.9° |
| C8 | O4 | HO4 | 109.5° | 106.9° |
| H81 | C8 | H82 | 109.1° | 109.2° |
| O2 | C6 | H61 | 110.8° | 108.0° |
| O2 | C6 | H62 | 111.7° | 110.8° |
| H61 | C6 | H62 | 106.4° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N2 | N1 | 179.9° | 180.0° |
| O1 | C1 | N2 | C3 | 179.3° | 180.0° |
| O1 | C1 | N1 | C7 | 179.9° | 180.0° |
| O1 | C1 | N1 | C4 | 1.1° | 0.0° |
| C1 | N2 | C3 | N3 | 178.9° | 180.0° |
| C1 | N2 | C3 | C5 | 0.6° | 0.0° |
| N2 | C1 | N1 | C7 | 0.2° | 0.0° |
| N2 | C1 | N1 | C4 | 178.9° | 180.0° |
| N1 | C1 | N2 | C3 | 0.7° | 0.0° |
| C1 | N1 | C7 | C5 | 0.4° | 0.0° |
| C1 | N1 | C7 | C4 | 178.7° | 180.0° |
| C1 | N1 | C7 | H7 | 179.6° | 180.0° |
| C1 | N1 | C4 | O3 | 175.0° | 149.0° |
| C1 | N1 | C4 | C6 | 70.1° | 95.8° |
| C1 | N1 | C4 | H4 | 51.4° | 29.9° |
| N2 | C3 | N3 | C5 | 178.3° | 180.0° |
| N2 | C3 | N3 | HN31 | 0.0° | 114.4° |
| N2 | C3 | N3 | HN32 | 180.0° | 65.7° |
| N2 | C3 | C5 | C7 | 0.0° | 0.0° |
| N2 | C3 | C5 | H5 | 180.0° | 180.0° |
| C3 | N3 | HN31 | HN32 | 180.0° | 180.0° |
| N3 | C3 | C5 | C7 | 178.3° | 180.0° |
| N3 | C3 | C5 | H5 | 1.7° | 0.1° |
| C5 | C3 | N3 | HN31 | 178.3° | 65.7° |
| C5 | C3 | N3 | HN32 | 1.7° | 114.3° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | N1 | 0.5° | 0.0° |
| C3 | C5 | C7 | H7 | 179.5° | 180.0° |
| C5 | C7 | N1 | H7 | 180.0° | 180.0° |
| C5 | C7 | N1 | C4 | 178.2° | 180.0° |
| H5 | C5 | C7 | N1 | 179.5° | 180.0° |
| H5 | C5 | C7 | H7 | 0.5° | 0.1° |
| C7 | N1 | C4 | O3 | 3.7° | 31.0° |
| C7 | N1 | C4 | C6 | 111.2° | 84.3° |
| C7 | N1 | C4 | H4 | 127.3° | 150.0° |
| H7 | C7 | N1 | C4 | 1.8° | 0.0° |
| N1 | C4 | O3 | C6 | 119.0° | 121.2° |
| N1 | C4 | O3 | H4 | 119.9° | 119.3° |
| N1 | C4 | C6 | H4 | 120.1° | 124.0° |
| N1 | C4 | O3 | C2 | 126.3° | 151.3° |
| N1 | C4 | C6 | O2 | 107.5° | 156.2° |
| N1 | C4 | C6 | H61 | 12.5° | 39.9° |
| N1 | C4 | C6 | H62 | 131.0° | 83.7° |
| O3 | C4 | C6 | H4 | 123.5° | 117.0° |
| C4 | O3 | C2 | C8 | 145.2° | 133.9° |
| C4 | O3 | C2 | O2 | 20.9° | 13.0° |
| C4 | O3 | C2 | H2 | 98.4° | 105.9° |
| O3 | C4 | C6 | O2 | 8.9° | 37.2° |
| O3 | C4 | C6 | H61 | 128.9° | 79.1° |
| O3 | C4 | C6 | H62 | 112.7° | 157.3° |
| C6 | C4 | O3 | C2 | 7.2° | 30.1° |
| C4 | C6 | O2 | C2 | 21.5° | 28.7° |
| C4 | C6 | O2 | H61 | 120.0° | 119.3° |
| C4 | C6 | O2 | H62 | 121.5° | 121.8° |
| C4 | C6 | H61 | H62 | 121.6° | 126.2° |
| H4 | C4 | O3 | C2 | 113.9° | 89.4° |
| H4 | C4 | C6 | O2 | 132.4° | 79.8° |
| H4 | C4 | C6 | H61 | 107.6° | 163.9° |
| H4 | C4 | C6 | H62 | 10.8° | 40.3° |
| O3 | C2 | C8 | O2 | 121.1° | 121.0° |
| O3 | C2 | C8 | H2 | 119.9° | 119.5° |
| O3 | C2 | O2 | H2 | 120.2° | 119.1° |
| O3 | C2 | C8 | O4 | 54.3° | 59.5° |
| O3 | C2 | C8 | H81 | 174.3° | 179.0° |
| O3 | C2 | C8 | H82 | 65.9° | 60.1° |
| O3 | C2 | O2 | C6 | 26.6° | 10.7° |
| C8 | C2 | O2 | H2 | 116.3° | 120.4° |
| C2 | C8 | O4 | H81 | 120.0° | 120.4° |
| C2 | C8 | O4 | H82 | 120.2° | 120.6° |
| C2 | C8 | H81 | H82 | 120.2° | 121.7° |
| C2 | C8 | O4 | HO4 | 176.7° | 156.0° |
| C8 | C2 | O2 | C6 | 150.1° | 109.8° |
| O2 | C2 | C8 | O4 | 175.4° | 179.5° |
| O2 | C2 | C8 | H81 | 64.6° | 60.0° |
| O2 | C2 | C8 | H82 | 55.2° | 60.9° |
| C2 | O2 | C6 | H61 | 141.5° | 90.6° |
| C2 | O2 | C6 | H62 | 100.1° | 150.6° |
| H2 | C2 | C8 | O4 | 65.5° | 60.0° |
| H2 | C2 | C8 | H81 | 54.5° | 59.5° |
| H2 | C2 | C8 | H82 | 174.3° | 179.6° |
| H2 | C2 | O2 | C6 | 93.6° | 129.8° |
| O4 | C8 | H81 | H82 | 120.2° | 118.8° |
| H81 | C8 | O4 | HO4 | 56.7° | 83.6° |
| H82 | C8 | O4 | HO4 | 63.1° | 35.4° |
| O2 | C6 | H61 | H62 | 121.7° | 120.2° |
