TD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.47Å | 1.51Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| O10 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | O11 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | C7 | sing | 1.35Å | 1.34Å | |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C12 | N9 | sing | 1.46Å | 1.47Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O17 | C13 | doub | 1.21Å | 1.46Å | |
| C13 | O16 | sing | 1.34Å | 1.22Å | |
| C14 | O15 | sing | 1.45Å | 1.44Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O15 | C24 | sing | 1.34Å | 1.47Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C26 | C24 | sing | 1.51Å | 1.50Å | |
| C24 | O25 | doub | 1.21Å | 1.22Å | |
| C28 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | N27 | sing | 1.47Å | 1.45Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 1.01Å | 1.00Å | |
| N27 | HN2A | sing | 1.01Å | 1.00Å | |
| O45 | C28 | sing | 1.43Å | 1.44Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| O45 | HO45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C2 | 122.9° | 120.2° |
| C7 | C1 | C6 | 119.0° | 120.1° |
| C1 | C7 | N9 | 120.7° | 120.0° |
| C1 | C7 | O8 | 118.3° | 120.0° |
| C2 | C1 | C6 | 118.1° | 119.7° |
| C1 | C2 | O10 | 124.3° | 120.2° |
| C1 | C2 | C3 | 122.3° | 119.6° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| O10 | C2 | C3 | 113.4° | 120.2° |
| C2 | O10 | HO10 | 109.5° | 114.1° |
| C2 | C3 | O11 | 116.2° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.0° |
| O11 | C3 | C4 | 124.4° | 120.0° |
| C3 | O11 | HO11 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.6° | 120.3° |
| C3 | C4 | H4 | 120.2° | 119.9° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| C4 | C5 | C6 | 120.2° | 120.4° |
| C4 | C5 | H5 | 119.9° | 119.8° |
| C6 | C5 | H5 | 119.9° | 119.8° |
| C5 | C6 | H6 | 119.9° | 120.1° |
| N9 | C7 | O8 | 120.9° | 120.0° |
| C7 | N9 | C12 | 125.1° | 120.0° |
| C7 | N9 | HN9 | 117.5° | 120.0° |
| C12 | N9 | HN9 | 117.4° | 120.0° |
| N9 | C12 | C13 | 109.7° | 109.5° |
| N9 | C12 | C14 | 108.1° | 109.5° |
| N9 | C12 | H12 | 109.9° | 109.5° |
| C13 | C12 | C14 | 108.7° | 109.4° |
| C13 | C12 | H12 | 109.4° | 109.5° |
| C12 | C13 | O17 | 120.6° | 120.0° |
| C12 | C13 | O16 | 120.3° | 120.0° |
| C14 | C12 | H12 | 111.0° | 109.5° |
| C12 | C14 | O15 | 113.8° | 109.5° |
| C12 | C14 | H14 | 108.1° | 109.5° |
| C12 | C14 | H14A | 108.1° | 109.4° |
| O17 | C13 | O16 | 119.1° | 120.0° |
| C13 | O16 | HO16 | 109.5° | 117.0° |
| O15 | C14 | H14 | 108.0° | 109.5° |
| O15 | C14 | H14A | 108.1° | 109.5° |
| C14 | O15 | C24 | 120.0° | 117.0° |
| H14 | C14 | H14A | 110.8° | 109.5° |
| O15 | C24 | C26 | 121.3° | 120.0° |
| O15 | C24 | O25 | 119.8° | 120.0° |
| C26 | C24 | O25 | 118.9° | 120.0° |
| C24 | C26 | C28 | 112.3° | 109.5° |
| C24 | C26 | N27 | 108.4° | 109.5° |
| C24 | C26 | H26 | 108.0° | 109.5° |
| C28 | C26 | N27 | 108.3° | 109.5° |
| C28 | C26 | H26 | 108.0° | 109.4° |
| C26 | C28 | O45 | 112.0° | 109.5° |
| C26 | C28 | H28 | 108.7° | 109.4° |
| C26 | C28 | H28A | 108.6° | 109.5° |
| N27 | C26 | H26 | 111.9° | 109.5° |
| C26 | N27 | HN27 | 109.5° | 111.0° |
| C26 | N27 | HN2A | 109.5° | 111.0° |
| HN27 | N27 | HN2A | 109.5° | 111.0° |
| O45 | C28 | H28 | 108.6° | 109.5° |
| O45 | C28 | H28A | 108.6° | 109.5° |
| C28 | O45 | HO45 | 109.5° | 114.0° |
| H28 | C28 | H28A | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C2 | C6 | 179.7° | 179.7° |
| C7 | C1 | C2 | O10 | 0.0° | 0.3° |
| C7 | C1 | C2 | C3 | 179.6° | 179.7° |
| C7 | C1 | C6 | C5 | 179.7° | 179.7° |
| C7 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C7 | N9 | O8 | 179.6° | 179.9° |
| C1 | C7 | N9 | C12 | 179.6° | 180.0° |
| C1 | C7 | N9 | HN9 | 0.4° | 0.1° |
| C1 | C2 | O10 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | O11 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C7 | N9 | 22.8° | 180.0° |
| C2 | C1 | C7 | O8 | 157.5° | 0.0° |
| C1 | C2 | O10 | HO10 | 180.0° | 89.9° |
| C6 | C1 | C2 | O10 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C7 | N9 | 156.9° | 0.3° |
| C6 | C1 | C7 | O8 | 22.7° | 179.7° |
| O10 | C2 | C3 | O11 | 1.1° | 0.0° |
| O10 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C3 | O11 | C4 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | O10 | HO10 | 0.4° | 90.0° |
| C2 | C3 | O11 | HO11 | 180.0° | 90.0° |
| O11 | C3 | C4 | C5 | 179.3° | 180.0° |
| O11 | C3 | C4 | H4 | 0.7° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C3 | O11 | HO11 | 1.1° | 90.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.5° | 180.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C7 | N9 | C12 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C12 | C13 | 154.2° | 85.0° |
| C7 | N9 | C12 | C14 | 87.4° | 155.0° |
| C7 | N9 | C12 | H12 | 33.9° | 35.0° |
| O8 | C7 | N9 | C12 | 0.8° | 0.0° |
| O8 | C7 | N9 | HN9 | 179.3° | 180.0° |
| N9 | C12 | C13 | C14 | 118.1° | 120.0° |
| N9 | C12 | C13 | H12 | 120.6° | 120.0° |
| N9 | C12 | C14 | H12 | 120.6° | 120.1° |
| N9 | C12 | C13 | O17 | 177.5° | 0.1° |
| N9 | C12 | C13 | O16 | 2.0° | 180.0° |
| N9 | C12 | C14 | O15 | 82.2° | 65.0° |
| N9 | C12 | C14 | H14 | 37.8° | 175.0° |
| N9 | C12 | C14 | H14A | 157.8° | 55.0° |
| HN9 | N9 | C12 | C13 | 25.8° | 95.0° |
| HN9 | N9 | C12 | C14 | 92.6° | 25.0° |
| HN9 | N9 | C12 | H12 | 146.1° | 145.0° |
| C13 | C12 | C14 | H12 | 120.3° | 120.0° |
| C12 | C13 | O17 | O16 | 179.4° | 179.9° |
| C13 | C12 | C14 | O15 | 158.7° | 55.0° |
| C13 | C12 | C14 | H14 | 81.3° | 65.0° |
| C13 | C12 | C14 | H14A | 38.7° | 175.0° |
| C12 | C13 | O16 | HO16 | 179.4° | 180.0° |
| C14 | C12 | C13 | O17 | 59.4° | 120.0° |
| C14 | C12 | C13 | O16 | 120.0° | 60.0° |
| C12 | C14 | O15 | H14 | 120.0° | 120.0° |
| C12 | C14 | O15 | H14A | 120.0° | 120.0° |
| C12 | C14 | H14 | H14A | 118.3° | 120.0° |
| C12 | C14 | O15 | C24 | 118.8° | 180.0° |
| H12 | C12 | C13 | O17 | 61.9° | 120.0° |
| H12 | C12 | C13 | O16 | 118.7° | 59.9° |
| H12 | C12 | C14 | O15 | 38.4° | 174.9° |
| H12 | C12 | C14 | H14 | 158.4° | 54.9° |
| H12 | C12 | C14 | H14A | 81.6° | 65.0° |
| O17 | C13 | O16 | HO16 | 0.0° | 0.0° |
| O15 | C14 | H14 | H14A | 118.2° | 120.0° |
| C14 | O15 | C24 | C26 | 105.8° | 180.0° |
| C14 | O15 | C24 | O25 | 74.1° | 0.1° |
| H14 | C14 | O15 | C24 | 1.2° | 60.0° |
| H14A | C14 | O15 | C24 | 121.2° | 60.0° |
| O15 | C24 | C26 | O25 | 179.9° | 179.9° |
| O15 | C24 | C26 | C28 | 85.2° | 80.0° |
| O15 | C24 | C26 | N27 | 155.2° | 160.0° |
| O15 | C24 | C26 | H26 | 33.7° | 39.9° |
| C24 | C26 | C28 | N27 | 119.6° | 120.1° |
| C24 | C26 | C28 | H26 | 118.9° | 120.0° |
| C24 | C26 | N27 | H26 | 119.0° | 120.0° |
| C24 | C26 | N27 | HN27 | 180.0° | 64.0° |
| C24 | C26 | N27 | HN2A | 60.0° | 60.0° |
| C24 | C26 | C28 | O45 | 43.2° | 175.0° |
| C24 | C26 | C28 | H28 | 163.1° | 65.0° |
| C24 | C26 | C28 | H28A | 76.8° | 54.9° |
| O25 | C24 | C26 | C28 | 94.6° | 100.1° |
| O25 | C24 | C26 | N27 | 25.0° | 20.0° |
| O25 | C24 | C26 | H26 | 146.4° | 140.0° |
| C28 | C26 | N27 | H26 | 119.0° | 119.9° |
| C28 | C26 | N27 | HN27 | 57.9° | 176.0° |
| C28 | C26 | N27 | HN2A | 178.0° | 60.0° |
| C26 | C28 | O45 | H28 | 120.0° | 120.0° |
| C26 | C28 | O45 | H28A | 120.0° | 120.1° |
| C26 | C28 | H28 | H28A | 119.0° | 120.0° |
| C26 | C28 | O45 | HO45 | 180.0° | 180.0° |
| C26 | N27 | HN27 | HN2A | 120.0° | 124.0° |
| N27 | C26 | C28 | O45 | 162.8° | 65.0° |
| N27 | C26 | C28 | H28 | 77.2° | 55.0° |
| N27 | C26 | C28 | H28A | 42.8° | 175.0° |
| H26 | C26 | N27 | HN27 | 61.0° | 56.1° |
| H26 | C26 | N27 | HN2A | 59.0° | 179.9° |
| H26 | C26 | C28 | O45 | 75.8° | 55.0° |
| H26 | C26 | C28 | H28 | 44.2° | 175.0° |
| H26 | C26 | C28 | H28A | 164.2° | 65.1° |
| O45 | C28 | H28 | H28A | 118.9° | 120.0° |
| H28 | C28 | O45 | HO45 | 60.0° | 60.0° |
| H28A | C28 | O45 | HO45 | 60.0° | 60.0° |
