TL4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | C28 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.56Å | |
| C5 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | sing | 1.36Å | 1.50Å | |
| C7 | C27 | sing | 1.39Å | 1.51Å | Aromatic |
| O8 | C9 | sing | 1.43Å | 1.58Å | |
| C9 | C10 | sing | 1.54Å | 1.58Å | |
| C9 | C26 | sing | 1.54Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | O11 | sing | 1.44Å | 1.44Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O11 | C12 | sing | 1.44Å | 1.44Å | |
| C12 | C13 | sing | 1.54Å | 1.58Å | |
| C12 | C26 | sing | 1.56Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | O14 | sing | 1.43Å | 1.52Å | |
| C13 | C24 | sing | 1.55Å | 1.57Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O14 | C15 | sing | 1.36Å | 1.44Å | |
| C15 | C16 | doub | 1.39Å | 1.47Å | Aromatic |
| C15 | C23 | sing | 1.39Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.40Å | 1.46Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.48Å | 1.51Å | |
| C19 | C23 | doub | 1.39Å | 1.47Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.31Å | |
| C20 | N22 | sing | 1.38Å | 1.37Å | |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| N22 | H221 | sing | 0.97Å | 1.02Å | |
| N22 | H222 | sing | 0.97Å | 1.02Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | O25 | sing | 1.44Å | 1.45Å | |
| C24 | H241 | sing | 1.09Å | 1.11Å | |
| C24 | H242 | sing | 1.09Å | 1.12Å | |
| O25 | C26 | sing | 1.46Å | 1.42Å | |
| C26 | H26 | sing | 1.09Å | 1.12Å | |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| N1 | C2 | doub | 1.30Å | 1.31Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.38Å | 1.38Å | |
| N3 | HN31 | sing | 0.97Å | 1.02Å | |
| N3 | HN32 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C28 | 118.8° | 119.8° |
| C5 | C4 | C2 | 124.2° | 120.1° |
| C4 | C5 | C6 | 122.1° | 119.9° |
| C4 | C5 | H5 | 118.9° | 120.0° |
| C28 | C4 | C2 | 116.7° | 120.1° |
| C4 | C28 | C27 | 118.1° | 119.9° |
| C4 | C28 | H28 | 121.9° | 120.0° |
| C4 | C2 | N1 | 119.3° | 120.0° |
| C4 | C2 | N3 | 123.2° | 120.0° |
| C6 | C5 | H5 | 119.0° | 120.1° |
| C5 | C6 | C7 | 121.7° | 120.1° |
| C5 | C6 | H6 | 118.6° | 120.0° |
| C7 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | O8 | 113.1° | 119.9° |
| C6 | C7 | C27 | 112.9° | 120.2° |
| O8 | C7 | C27 | 133.9° | 120.0° |
| C7 | O8 | C9 | 124.7° | 106.8° |
| C7 | C27 | C28 | 126.2° | 120.1° |
| C7 | C27 | H27 | 120.0° | 119.9° |
| O8 | C9 | C10 | 101.5° | 110.5° |
| O8 | C9 | C26 | 105.4° | 110.5° |
| O8 | C9 | H9 | 115.8° | 110.4° |
| C10 | C9 | C26 | 106.2° | 104.3° |
| C10 | C9 | H9 | 115.1° | 110.5° |
| C9 | C10 | O11 | 101.4° | 104.8° |
| C9 | C10 | H101 | 115.3° | 110.4° |
| C9 | C10 | H102 | 115.3° | 110.4° |
| C26 | C9 | H9 | 111.8° | 110.5° |
| C9 | C26 | C12 | 98.8° | 103.8° |
| C9 | C26 | O25 | 120.2° | 109.1° |
| C9 | C26 | H26 | 108.6° | 113.2° |
| O11 | C10 | H101 | 115.3° | 110.4° |
| O11 | C10 | H102 | 115.3° | 110.4° |
| C10 | O11 | C12 | 100.0° | 105.6° |
| H101 | C10 | H102 | 95.2° | 110.3° |
| O11 | C12 | C13 | 110.3° | 108.7° |
| O11 | C12 | C26 | 107.9° | 104.8° |
| O11 | C12 | H12 | 108.2° | 112.7° |
| C13 | C12 | C26 | 103.7° | 104.6° |
| C13 | C12 | H12 | 112.2° | 112.7° |
| C12 | C13 | O14 | 112.8° | 110.5° |
| C12 | C13 | C24 | 93.9° | 104.2° |
| C12 | C13 | H13 | 121.6° | 110.5° |
| C26 | C12 | H12 | 114.4° | 112.8° |
| C12 | C26 | O25 | 105.4° | 103.7° |
| C12 | C26 | H26 | 122.7° | 113.6° |
| O14 | C13 | C24 | 120.3° | 110.6° |
| O14 | C13 | H13 | 96.0° | 110.4° |
| C13 | O14 | C15 | 110.9° | 106.8° |
| C24 | C13 | H13 | 114.3° | 110.5° |
| C13 | C24 | O25 | 102.5° | 104.8° |
| C13 | C24 | H241 | 114.9° | 110.3° |
| C13 | C24 | H242 | 114.9° | 110.3° |
| O14 | C15 | C16 | 123.7° | 120.0° |
| O14 | C15 | C23 | 116.1° | 120.0° |
| C16 | C15 | C23 | 120.1° | 120.0° |
| C15 | C16 | C17 | 119.3° | 120.2° |
| C15 | C16 | H16 | 120.8° | 119.9° |
| C15 | C23 | C19 | 119.9° | 119.8° |
| C15 | C23 | H23 | 120.0° | 120.1° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.2° |
| C16 | C17 | H17 | 120.3° | 119.9° |
| C18 | C17 | H17 | 119.1° | 119.9° |
| C17 | C18 | C19 | 121.2° | 120.0° |
| C17 | C18 | H18 | 118.7° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 122.1° | 120.1° |
| C18 | C19 | C23 | 119.0° | 119.8° |
| C20 | C19 | C23 | 119.0° | 120.1° |
| C19 | C20 | N21 | 118.9° | 120.0° |
| C19 | C20 | N22 | 119.5° | 120.0° |
| C19 | C23 | H23 | 120.2° | 120.1° |
| N21 | C20 | N22 | 121.6° | 120.0° |
| C20 | N21 | H21 | 74.2° | 120.0° |
| C20 | N22 | H221 | 108.6° | 120.0° |
| C20 | N22 | H222 | 119.5° | 120.0° |
| H221 | N22 | H222 | 108.6° | 119.9° |
| O25 | C24 | H241 | 114.9° | 110.4° |
| O25 | C24 | H242 | 114.8° | 110.4° |
| C24 | O25 | C26 | 108.9° | 105.8° |
| H241 | C24 | H242 | 95.6° | 110.4° |
| O25 | C26 | H26 | 102.5° | 112.6° |
| C28 | C27 | H27 | 113.8° | 120.0° |
| C27 | C28 | H28 | 120.1° | 120.0° |
| C2 | N1 | HN1 | 111.3° | 120.0° |
| N1 | C2 | N3 | 117.5° | 120.0° |
| C2 | N3 | HN31 | 107.3° | 120.0° |
| C2 | N3 | HN32 | 123.2° | 120.0° |
| HN31 | N3 | HN32 | 107.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C28 | C2 | 174.4° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.0° | 179.9° |
| C5 | C4 | C28 | C27 | 0.5° | 0.6° |
| C5 | C4 | C28 | H28 | 179.5° | 180.0° |
| C5 | C4 | C2 | N1 | 149.1° | 0.1° |
| C5 | C4 | C2 | N3 | 31.5° | 180.0° |
| C28 | C4 | C5 | C6 | 2.5° | 0.3° |
| C28 | C4 | C5 | H5 | 177.5° | 179.7° |
| C4 | C28 | C27 | C7 | 4.1° | 0.5° |
| C4 | C28 | C27 | H28 | 180.0° | 179.4° |
| C4 | C28 | C27 | H27 | 175.9° | 179.7° |
| C28 | C4 | C2 | N1 | 36.8° | 179.7° |
| C28 | C4 | C2 | N3 | 142.5° | 0.3° |
| C2 | C4 | C5 | C6 | 176.4° | 180.0° |
| C2 | C4 | C5 | H5 | 3.6° | 0.1° |
| C2 | C4 | C28 | C27 | 173.9° | 179.7° |
| C2 | C4 | C28 | H28 | 6.1° | 0.3° |
| C4 | C2 | N1 | N3 | 179.4° | 179.9° |
| C4 | C2 | N1 | HN1 | 121.4° | 180.0° |
| C4 | C2 | N3 | HN31 | 54.7° | 0.1° |
| C4 | C2 | N3 | HN32 | 180.0° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | O8 | 179.1° | 180.0° |
| C5 | C6 | C7 | C27 | 1.2° | 0.1° |
| H5 | C5 | C6 | C7 | 178.0° | 180.0° |
| H5 | C5 | C6 | H6 | 2.0° | 0.0° |
| C6 | C7 | O8 | C27 | 179.6° | 179.9° |
| C6 | C7 | O8 | C9 | 16.6° | 104.1° |
| C6 | C7 | C27 | C28 | 4.4° | 0.2° |
| C6 | C7 | C27 | H27 | 175.6° | 180.0° |
| H6 | C6 | C7 | O8 | 0.9° | 0.1° |
| H6 | C6 | C7 | C27 | 178.8° | 180.0° |
| C7 | O8 | C9 | C10 | 162.9° | 90.6° |
| C7 | O8 | C9 | C26 | 86.6° | 154.5° |
| C7 | O8 | C9 | H9 | 37.5° | 32.0° |
| O8 | C7 | C27 | C28 | 176.0° | 179.7° |
| O8 | C7 | C27 | H27 | 4.0° | 0.0° |
| C27 | C7 | O8 | C9 | 163.0° | 75.9° |
| C7 | C27 | C28 | H27 | 180.0° | 179.8° |
| C7 | C27 | C28 | H28 | 175.9° | 179.9° |
| O8 | C9 | C10 | C26 | 109.9° | 118.7° |
| O8 | C9 | C10 | H9 | 125.8° | 122.5° |
| O8 | C9 | C26 | H9 | 126.6° | 122.5° |
| O8 | C9 | C10 | O11 | 81.8° | 94.1° |
| O8 | C9 | C10 | H101 | 152.9° | 24.7° |
| O8 | C9 | C10 | H102 | 43.4° | 147.0° |
| O8 | C9 | C26 | C12 | 108.3° | 117.7° |
| O8 | C9 | C26 | O25 | 5.3° | 7.6° |
| O8 | C9 | C26 | H26 | 122.7° | 118.7° |
| C10 | C9 | C26 | H9 | 126.3° | 118.7° |
| C9 | C10 | O11 | H101 | 125.3° | 118.9° |
| C9 | C10 | O11 | H102 | 125.3° | 118.9° |
| C9 | C10 | H101 | H102 | 121.1° | 122.3° |
| C9 | C10 | O11 | C12 | 46.3° | 40.6° |
| C10 | C9 | C26 | C12 | 1.2° | 1.0° |
| C10 | C9 | C26 | O25 | 112.5° | 111.1° |
| C10 | C9 | C26 | H26 | 130.1° | 122.6° |
| C26 | C9 | C10 | O11 | 28.1° | 24.6° |
| C26 | C9 | C10 | H101 | 97.2° | 143.5° |
| C26 | C9 | C10 | H102 | 153.4° | 94.3° |
| C9 | C26 | C12 | O11 | 31.2° | 22.8° |
| C9 | C26 | C12 | C13 | 148.2° | 137.1° |
| C9 | C26 | C12 | O25 | 124.8° | 114.0° |
| C9 | C26 | C12 | H26 | 118.9° | 123.4° |
| C9 | C26 | C12 | H12 | 89.3° | 100.0° |
| C9 | C26 | O25 | C24 | 101.1° | 150.2° |
| C9 | C26 | O25 | H26 | 120.5° | 126.6° |
| H9 | C9 | C10 | O11 | 152.3° | 143.3° |
| H9 | C9 | C10 | H101 | 27.1° | 97.8° |
| H9 | C9 | C10 | H102 | 82.4° | 24.5° |
| H9 | C9 | C26 | C12 | 125.1° | 119.8° |
| H9 | C9 | C26 | O25 | 121.2° | 130.1° |
| H9 | C9 | C26 | H26 | 3.9° | 3.8° |
| O11 | C10 | H101 | H102 | 121.1° | 122.3° |
| C10 | O11 | C12 | C13 | 163.7° | 151.2° |
| C10 | O11 | C12 | C26 | 51.0° | 39.8° |
| C10 | O11 | C12 | H12 | 73.3° | 83.2° |
| H101 | C10 | O11 | C12 | 79.0° | 159.4° |
| H102 | C10 | O11 | C12 | 171.5° | 78.3° |
| O11 | C12 | C13 | C26 | 115.3° | 111.5° |
| O11 | C12 | C13 | H12 | 120.7° | 125.6° |
| O11 | C12 | C26 | H12 | 120.5° | 122.9° |
| O11 | C12 | C13 | O14 | 162.0° | 129.1° |
| O11 | C12 | C13 | C24 | 72.7° | 112.1° |
| O11 | C12 | C13 | H13 | 49.0° | 6.6° |
| O11 | C12 | C26 | O25 | 93.6° | 91.2° |
| O11 | C12 | C26 | H26 | 150.1° | 146.2° |
| C13 | C12 | C26 | H12 | 122.5° | 122.8° |
| C12 | C13 | O14 | C24 | 109.4° | 114.8° |
| C12 | C13 | O14 | H13 | 127.9° | 122.6° |
| C12 | C13 | C24 | H13 | 127.3° | 118.7° |
| C12 | C13 | O14 | C15 | 167.3° | 150.9° |
| C12 | C13 | C24 | O25 | 48.2° | 24.5° |
| C12 | C13 | C24 | H241 | 173.5° | 143.4° |
| C12 | C13 | C24 | H242 | 77.0° | 94.3° |
| C13 | C12 | C26 | O25 | 23.4° | 23.1° |
| C13 | C12 | C26 | H26 | 92.9° | 99.5° |
| C26 | C12 | C13 | O14 | 82.6° | 119.4° |
| C26 | C12 | C13 | C24 | 42.6° | 0.6° |
| C26 | C12 | C13 | H13 | 164.4° | 118.1° |
| C12 | C26 | O25 | C24 | 9.1° | 40.0° |
| C12 | C26 | O25 | H26 | 129.4° | 123.2° |
| H12 | C12 | C13 | O14 | 41.3° | 3.5° |
| H12 | C12 | C13 | C24 | 166.6° | 122.3° |
| H12 | C12 | C13 | H13 | 71.7° | 119.0° |
| H12 | C12 | C26 | O25 | 145.9° | 145.9° |
| H12 | C12 | C26 | H26 | 29.6° | 23.4° |
| O14 | C13 | C24 | H13 | 113.3° | 122.6° |
| C13 | O14 | C15 | C16 | 33.0° | 77.7° |
| C13 | O14 | C15 | C23 | 145.4° | 102.6° |
| O14 | C13 | C24 | O25 | 71.1° | 143.3° |
| O14 | C13 | C24 | H241 | 54.2° | 97.9° |
| O14 | C13 | C24 | H242 | 163.7° | 24.4° |
| C24 | C13 | O14 | C15 | 58.0° | 94.2° |
| C13 | C24 | O25 | H241 | 125.3° | 118.8° |
| C13 | C24 | O25 | H242 | 125.3° | 118.8° |
| C13 | C24 | H241 | H242 | 120.8° | 122.2° |
| C13 | C24 | O25 | C26 | 38.2° | 40.8° |
| H13 | C13 | O14 | C15 | 64.7° | 28.3° |
| H13 | C13 | C24 | O25 | 175.5° | 94.2° |
| H13 | C13 | C24 | H241 | 59.2° | 24.7° |
| H13 | C13 | C24 | H242 | 50.3° | 147.0° |
| O14 | C15 | C16 | C23 | 178.3° | 179.8° |
| O14 | C15 | C16 | C17 | 179.7° | 179.9° |
| O14 | C15 | C16 | H16 | 0.3° | 0.0° |
| O14 | C15 | C23 | C19 | 179.0° | 179.7° |
| O14 | C15 | C23 | H23 | 1.0° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.1° |
| C15 | C16 | C17 | H17 | 178.9° | 180.0° |
| C16 | C15 | C23 | C19 | 0.6° | 0.5° |
| C16 | C15 | C23 | H23 | 179.4° | 180.0° |
| C23 | C15 | C16 | C17 | 1.4° | 0.3° |
| C23 | C15 | C16 | H16 | 178.6° | 179.7° |
| C15 | C23 | C19 | C18 | 0.5° | 0.5° |
| C15 | C23 | C19 | C20 | 180.0° | 179.7° |
| C15 | C23 | C19 | H23 | 180.0° | 179.5° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 178.8° | 180.0° |
| H16 | C16 | C17 | H17 | 1.2° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.7° | 179.9° |
| C17 | C18 | C19 | C23 | 0.8° | 0.2° |
| H17 | C17 | C18 | C19 | 180.0° | 179.9° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| C18 | C19 | C20 | C23 | 179.5° | 179.8° |
| C18 | C19 | C20 | N21 | 151.7° | 180.0° |
| C18 | C19 | C20 | N22 | 28.7° | 0.0° |
| C18 | C19 | C23 | H23 | 179.5° | 180.0° |
| H18 | C18 | C19 | C20 | 0.3° | 0.0° |
| H18 | C18 | C19 | C23 | 179.2° | 179.8° |
| C19 | C20 | N21 | N22 | 179.6° | 180.0° |
| C19 | C20 | N21 | H21 | 94.7° | 180.0° |
| C19 | C20 | N22 | H221 | 54.7° | 0.1° |
| C19 | C20 | N22 | H222 | 180.0° | 180.0° |
| C20 | C19 | C23 | H23 | 0.0° | 0.2° |
| C23 | C19 | C20 | N21 | 27.8° | 0.2° |
| C23 | C19 | C20 | N22 | 151.8° | 179.8° |
| N21 | C20 | N22 | H221 | 125.7° | 180.0° |
| N21 | C20 | N22 | H222 | 0.4° | 0.1° |
| N22 | C20 | N21 | H21 | 85.8° | 0.0° |
| C20 | N22 | H221 | H222 | 131.4° | 179.9° |
| O25 | C24 | H241 | H242 | 120.7° | 122.4° |
| C24 | O25 | C26 | H26 | 138.4° | 83.2° |
| H241 | C24 | O25 | C26 | 163.4° | 159.6° |
| H242 | C24 | O25 | C26 | 87.1° | 78.0° |
| H27 | C27 | C28 | H28 | 4.1° | 0.3° |
| N1 | C2 | N3 | HN31 | 124.7° | 179.9° |
| N1 | C2 | N3 | HN32 | 0.6° | 0.3° |
| HN1 | N1 | C2 | N3 | 58.0° | 0.1° |
| C2 | N3 | HN31 | HN32 | 134.3° | 179.8° |
