TL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.30Å | 1.31Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1 | N2 | sing | 1.38Å | 1.39Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| C6 | C20 | doub | 1.39Å | 1.44Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.50Å | |
| C7 | C8 | sing | 1.54Å | 1.58Å | |
| C7 | C19 | sing | 1.54Å | 1.57Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | O2 | sing | 1.44Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| O2 | C9 | sing | 1.44Å | 1.44Å | |
| C9 | C10 | sing | 1.54Å | 1.56Å | |
| C9 | C19 | sing | 1.56Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | O3 | sing | 1.43Å | 1.48Å | |
| C10 | C18 | sing | 1.54Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| O3 | C11 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.48Å | 1.51Å | |
| C15 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C16 | N3 | doub | 1.30Å | 1.31Å | |
| C16 | N4 | sing | 1.38Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | O4 | sing | 1.44Å | 1.49Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| O4 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | HN1 | 72.0° | 120.0° |
| N1 | C1 | N2 | 114.3° | 120.0° |
| N1 | C1 | C2 | 125.8° | 120.0° |
| N2 | C1 | C2 | 119.8° | 120.0° |
| C1 | N2 | HN21 | 110.4° | 120.0° |
| C1 | N2 | HN22 | 114.4° | 120.0° |
| C1 | C2 | C3 | 122.4° | 120.2° |
| C1 | C2 | C20 | 120.2° | 120.1° |
| HN21 | N2 | HN22 | 110.4° | 120.0° |
| C3 | C2 | C20 | 117.3° | 119.8° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | C20 | C6 | 121.0° | 119.8° |
| C2 | C20 | H20 | 119.0° | 120.1° |
| C4 | C3 | H3 | 118.4° | 120.0° |
| C3 | C4 | C5 | 122.2° | 120.2° |
| C3 | C4 | H4 | 118.3° | 119.9° |
| C5 | C4 | H4 | 119.5° | 119.8° |
| C4 | C5 | C6 | 117.2° | 120.2° |
| C4 | C5 | H5 | 121.3° | 120.0° |
| C6 | C5 | H5 | 121.5° | 119.9° |
| C5 | C6 | O1 | 119.8° | 120.0° |
| C5 | C6 | C20 | 120.8° | 120.0° |
| O1 | C6 | C20 | 119.3° | 120.0° |
| C6 | O1 | C7 | 127.3° | 106.8° |
| C6 | C20 | H20 | 120.0° | 120.1° |
| O1 | C7 | C8 | 110.8° | 110.4° |
| O1 | C7 | C19 | 111.2° | 110.5° |
| O1 | C7 | H7 | 105.0° | 110.4° |
| C8 | C7 | C19 | 100.5° | 104.3° |
| C8 | C7 | H7 | 115.0° | 110.5° |
| C7 | C8 | O2 | 103.6° | 104.8° |
| C7 | C8 | H81 | 114.4° | 110.4° |
| C7 | C8 | H82 | 114.4° | 110.3° |
| C19 | C7 | H7 | 114.6° | 110.5° |
| C7 | C19 | C9 | 101.6° | 103.8° |
| C7 | C19 | O4 | 109.3° | 109.1° |
| C7 | C19 | H19 | 113.8° | 113.2° |
| O2 | C8 | H81 | 114.4° | 110.4° |
| O2 | C8 | H82 | 114.4° | 110.3° |
| C8 | O2 | C9 | 109.0° | 105.6° |
| H81 | C8 | H82 | 96.0° | 110.4° |
| O2 | C9 | C10 | 107.0° | 108.7° |
| O2 | C9 | C19 | 109.2° | 104.8° |
| O2 | C9 | H9 | 109.6° | 112.7° |
| C10 | C9 | C19 | 104.0° | 104.6° |
| C10 | C9 | H9 | 114.4° | 112.7° |
| C9 | C10 | O3 | 109.3° | 110.5° |
| C9 | C10 | C18 | 102.5° | 104.2° |
| C9 | C10 | H10 | 115.3° | 110.4° |
| C19 | C9 | H9 | 112.4° | 112.8° |
| C9 | C19 | O4 | 107.3° | 103.7° |
| C9 | C19 | H19 | 115.6° | 113.6° |
| O3 | C10 | C18 | 113.0° | 110.6° |
| O3 | C10 | H10 | 105.3° | 110.4° |
| C10 | O3 | C11 | 119.9° | 106.8° |
| C18 | C10 | H10 | 111.7° | 110.5° |
| C10 | C18 | O4 | 105.0° | 104.8° |
| C10 | C18 | H181 | 113.9° | 110.4° |
| C10 | C18 | H182 | 113.9° | 110.4° |
| O3 | C11 | C12 | 117.1° | 120.0° |
| O3 | C11 | C17 | 121.7° | 119.9° |
| C12 | C11 | C17 | 121.1° | 120.1° |
| C11 | C12 | C13 | 123.1° | 120.2° |
| C11 | C12 | H12 | 118.9° | 119.9° |
| C11 | C17 | C15 | 114.2° | 119.8° |
| C11 | C17 | H17 | 121.6° | 120.1° |
| C13 | C12 | H12 | 118.0° | 119.9° |
| C12 | C13 | C14 | 116.7° | 120.2° |
| C12 | C13 | H13 | 121.6° | 120.0° |
| C14 | C13 | H13 | 121.6° | 119.8° |
| C13 | C14 | C15 | 120.1° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.1° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | C17 | 122.8° | 119.8° |
| C16 | C15 | C17 | 114.8° | 120.1° |
| C15 | C16 | N3 | 119.2° | 120.1° |
| C15 | C16 | N4 | 117.3° | 120.0° |
| C15 | C17 | H17 | 124.2° | 120.1° |
| N3 | C16 | N4 | 123.5° | 120.0° |
| C16 | N3 | HN3 | 110.7° | 120.0° |
| C16 | N4 | HN41 | 109.4° | 120.0° |
| C16 | N4 | HN42 | 117.3° | 120.0° |
| HN41 | N4 | HN42 | 109.4° | 120.0° |
| O4 | C18 | H181 | 113.9° | 110.4° |
| O4 | C18 | H182 | 113.9° | 110.4° |
| C18 | O4 | C19 | 110.1° | 105.8° |
| H181 | C18 | H182 | 96.6° | 110.4° |
| O4 | C19 | H19 | 108.8° | 112.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 177.1° | 180.0° |
| N1 | C1 | N2 | HN21 | 54.7° | 0.1° |
| N1 | C1 | N2 | HN22 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 157.1° | 180.0° |
| N1 | C1 | C2 | C20 | 19.9° | 0.3° |
| HN1 | N1 | C1 | N2 | 72.8° | 180.0° |
| HN1 | N1 | C1 | C2 | 110.3° | 0.0° |
| C1 | N2 | HN21 | HN22 | 127.5° | 179.6° |
| N2 | C1 | C2 | C3 | 26.1° | 0.0° |
| N2 | C1 | C2 | C20 | 156.9° | 179.8° |
| C2 | C1 | N2 | HN21 | 122.4° | 180.0° |
| C2 | C1 | N2 | HN22 | 2.9° | 0.3° |
| C1 | C2 | C3 | C20 | 177.1° | 179.7° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C1 | C2 | C3 | H3 | 1.0° | 0.0° |
| C1 | C2 | C20 | C6 | 178.3° | 179.7° |
| C1 | C2 | C20 | H20 | 1.8° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| C3 | C2 | C20 | C6 | 4.6° | 0.6° |
| C3 | C2 | C20 | H20 | 175.4° | 180.0° |
| C20 | C2 | C3 | C4 | 2.0° | 0.3° |
| C20 | C2 | C3 | H3 | 178.1° | 179.7° |
| C2 | C20 | C6 | C5 | 5.9° | 0.6° |
| C2 | C20 | C6 | O1 | 171.4° | 179.7° |
| C2 | C20 | C6 | H20 | 180.0° | 179.5° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 173.1° | 180.0° |
| C4 | C5 | C6 | C20 | 4.1° | 0.3° |
| H4 | C4 | C5 | C6 | 178.5° | 179.9° |
| H4 | C4 | C5 | H5 | 1.5° | 0.1° |
| C5 | C6 | O1 | C20 | 177.3° | 179.7° |
| C5 | C6 | O1 | C7 | 14.2° | 75.9° |
| C5 | C6 | C20 | H20 | 174.1° | 179.9° |
| H5 | C5 | C6 | O1 | 6.9° | 0.0° |
| H5 | C5 | C6 | C20 | 175.9° | 179.7° |
| C6 | O1 | C7 | C8 | 173.1° | 90.4° |
| C6 | O1 | C7 | C19 | 76.1° | 154.7° |
| C6 | O1 | C7 | H7 | 48.4° | 32.2° |
| O1 | C6 | C20 | H20 | 8.6° | 0.2° |
| C20 | C6 | O1 | C7 | 163.1° | 104.4° |
| O1 | C7 | C8 | C19 | 117.6° | 118.7° |
| O1 | C7 | C8 | H7 | 118.8° | 122.5° |
| O1 | C7 | C19 | H7 | 118.9° | 122.5° |
| O1 | C7 | C8 | O2 | 156.5° | 94.2° |
| O1 | C7 | C8 | H81 | 78.2° | 24.7° |
| O1 | C7 | C8 | H82 | 31.2° | 147.0° |
| O1 | C7 | C19 | C9 | 152.9° | 117.7° |
| O1 | C7 | C19 | O4 | 39.7° | 7.6° |
| O1 | C7 | C19 | H19 | 82.1° | 118.7° |
| C8 | C7 | C19 | H7 | 123.8° | 118.8° |
| C7 | C8 | O2 | H81 | 125.3° | 118.9° |
| C7 | C8 | O2 | H82 | 125.3° | 118.8° |
| C7 | C8 | H81 | H82 | 120.3° | 122.3° |
| C7 | C8 | O2 | C9 | 27.1° | 40.5° |
| C8 | C7 | C19 | C9 | 35.6° | 1.0° |
| C8 | C7 | C19 | O4 | 77.6° | 111.1° |
| C8 | C7 | C19 | H19 | 160.6° | 122.6° |
| C19 | C7 | C8 | O2 | 38.9° | 24.6° |
| C19 | C7 | C8 | H81 | 164.2° | 143.4° |
| C19 | C7 | C8 | H82 | 86.3° | 94.2° |
| C7 | C19 | C9 | O2 | 21.3° | 22.9° |
| C7 | C19 | C9 | C10 | 135.3° | 137.2° |
| C7 | C19 | C9 | O4 | 114.7° | 114.0° |
| C7 | C19 | C9 | H19 | 123.8° | 123.4° |
| C7 | C19 | C9 | H9 | 100.5° | 100.0° |
| C7 | C19 | O4 | C18 | 110.0° | 150.2° |
| C7 | C19 | O4 | H19 | 124.8° | 126.6° |
| H7 | C7 | C8 | O2 | 84.7° | 143.3° |
| H7 | C7 | C8 | H81 | 40.6° | 97.8° |
| H7 | C7 | C8 | H82 | 150.1° | 24.5° |
| H7 | C7 | C19 | C9 | 88.2° | 119.8° |
| H7 | C7 | C19 | O4 | 158.6° | 130.1° |
| H7 | C7 | C19 | H19 | 36.8° | 3.8° |
| O2 | C8 | H81 | H82 | 120.3° | 122.3° |
| C8 | O2 | C9 | C10 | 108.3° | 151.2° |
| C8 | O2 | C9 | C19 | 3.7° | 39.8° |
| C8 | O2 | C9 | H9 | 127.1° | 83.2° |
| H81 | C8 | O2 | C9 | 152.4° | 159.4° |
| H82 | C8 | O2 | C9 | 98.1° | 78.2° |
| O2 | C9 | C10 | C19 | 115.5° | 111.5° |
| O2 | C9 | C10 | H9 | 121.6° | 125.7° |
| O2 | C9 | C19 | H9 | 121.8° | 122.9° |
| O2 | C9 | C10 | O3 | 156.2° | 129.1° |
| O2 | C9 | C10 | C18 | 83.8° | 112.1° |
| O2 | C9 | C10 | H10 | 37.8° | 6.6° |
| O2 | C9 | C19 | O4 | 93.3° | 91.1° |
| O2 | C9 | C19 | H19 | 145.1° | 146.3° |
| C10 | C9 | C19 | H9 | 124.2° | 122.8° |
| C9 | C10 | O3 | C18 | 113.4° | 114.9° |
| C9 | C10 | O3 | H10 | 124.4° | 122.5° |
| C9 | C10 | C18 | H10 | 124.1° | 118.7° |
| C9 | C10 | O3 | C11 | 173.2° | 150.8° |
| C9 | C10 | C18 | O4 | 31.7° | 24.5° |
| C9 | C10 | C18 | H181 | 157.0° | 143.3° |
| C9 | C10 | C18 | H182 | 93.5° | 94.3° |
| C10 | C9 | C19 | O4 | 20.6° | 23.2° |
| C10 | C9 | C19 | H19 | 100.9° | 99.4° |
| C19 | C9 | C10 | O3 | 88.3° | 119.4° |
| C19 | C9 | C10 | C18 | 31.7° | 0.6° |
| C19 | C9 | C10 | H10 | 153.4° | 118.1° |
| C9 | C19 | O4 | C18 | 0.6° | 40.1° |
| C9 | C19 | O4 | H19 | 125.7° | 123.2° |
| H9 | C9 | C10 | O3 | 34.6° | 3.4° |
| H9 | C9 | C10 | C18 | 154.7° | 122.2° |
| H9 | C9 | C10 | H10 | 83.7° | 119.1° |
| H9 | C9 | C19 | O4 | 144.8° | 145.9° |
| H9 | C9 | C19 | H19 | 23.3° | 23.3° |
| O3 | C10 | C18 | H10 | 118.5° | 122.6° |
| C10 | O3 | C11 | C12 | 140.0° | 77.7° |
| C10 | O3 | C11 | C17 | 36.6° | 102.6° |
| O3 | C10 | C18 | O4 | 85.7° | 143.3° |
| O3 | C10 | C18 | H181 | 39.5° | 97.9° |
| O3 | C10 | C18 | H182 | 149.0° | 24.4° |
| C18 | C10 | O3 | C11 | 59.8° | 94.3° |
| C10 | C18 | O4 | H181 | 125.2° | 118.8° |
| C10 | C18 | O4 | H182 | 125.3° | 118.9° |
| C10 | C18 | H181 | H182 | 119.8° | 122.3° |
| C10 | C18 | O4 | C19 | 20.0° | 40.9° |
| H10 | C10 | O3 | C11 | 62.4° | 28.3° |
| H10 | C10 | C18 | O4 | 155.8° | 94.1° |
| H10 | C10 | C18 | H181 | 79.0° | 24.7° |
| H10 | C10 | C18 | H182 | 30.5° | 147.0° |
| O3 | C11 | C12 | C17 | 176.6° | 179.7° |
| O3 | C11 | C12 | C13 | 179.8° | 180.0° |
| O3 | C11 | C12 | H12 | 0.2° | 0.1° |
| O3 | C11 | C17 | C15 | 172.1° | 179.8° |
| O3 | C11 | C17 | H17 | 7.9° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| C12 | C11 | C17 | C15 | 11.4° | 0.5° |
| C12 | C11 | C17 | H17 | 168.6° | 179.9° |
| C17 | C11 | C12 | C13 | 3.6° | 0.3° |
| C17 | C11 | C12 | H12 | 176.4° | 179.8° |
| C11 | C17 | C15 | C14 | 17.0° | 0.5° |
| C11 | C17 | C15 | C16 | 177.7° | 179.7° |
| C11 | C17 | C15 | H17 | 180.0° | 179.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 4.9° | 0.0° |
| C12 | C13 | C14 | H14 | 175.1° | 180.0° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 174.0° | 180.0° |
| C13 | C14 | C15 | C17 | 14.2° | 0.2° |
| H13 | C13 | C14 | C15 | 175.1° | 180.0° |
| H13 | C13 | C14 | H14 | 5.0° | 0.0° |
| C14 | C15 | C16 | C17 | 161.4° | 179.8° |
| C14 | C15 | C16 | N3 | 138.8° | 180.0° |
| C14 | C15 | C16 | N4 | 41.7° | 0.0° |
| C14 | C15 | C17 | H17 | 163.0° | 180.0° |
| H14 | C14 | C15 | C16 | 6.0° | 0.0° |
| H14 | C14 | C15 | C17 | 165.8° | 179.8° |
| C15 | C16 | N3 | N4 | 179.5° | 180.0° |
| C15 | C16 | N3 | HN3 | 24.1° | 180.0° |
| C15 | C16 | N4 | HN41 | 54.7° | 180.0° |
| C15 | C16 | N4 | HN42 | 180.0° | 0.0° |
| C16 | C15 | C17 | H17 | 2.3° | 0.2° |
| C17 | C15 | C16 | N3 | 22.6° | 0.2° |
| C17 | C15 | C16 | N4 | 156.9° | 179.8° |
| N3 | C16 | N4 | HN41 | 125.8° | 0.0° |
| N3 | C16 | N4 | HN42 | 0.5° | 179.9° |
| N4 | C16 | N3 | HN3 | 156.4° | 0.0° |
| C16 | N4 | HN41 | HN42 | 129.7° | 180.0° |
| O4 | C18 | H181 | H182 | 119.8° | 122.3° |
| C18 | O4 | C19 | H19 | 125.2° | 83.2° |
| H181 | C18 | O4 | C19 | 145.3° | 159.7° |
| H182 | C18 | O4 | C19 | 105.3° | 78.0° |
