TL3
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 | 1.38Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.40Å | 1.46Å | Aromatic |
| C2 | C20 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | O1 | sing | 1.36Å | 1.38Å | |
| C5 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.47Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C6 | C18 | sing | 1.54Å | 1.58Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | O2 | sing | 1.44Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| O2 | C8 | sing | 1.44Å | 1.48Å | |
| C8 | C9 | sing | 1.54Å | 1.56Å | |
| C8 | C18 | sing | 1.56Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | O3 | sing | 1.43Å | 1.47Å | |
| C9 | C17 | sing | 1.54Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| O3 | C10 | sing | 1.36Å | 1.40Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | N3 | doub | 1.30Å | 1.31Å | |
| C14 | N4 | sing | 1.38Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O4 | sing | 1.44Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| O4 | C18 | sing | 1.46Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | HN1 | 119.5° | 120.0° |
| N1 | C1 | N2 | 119.9° | 120.0° |
| N1 | C1 | C2 | 124.3° | 120.0° |
| N2 | C1 | C2 | 115.4° | 120.0° |
| C1 | N2 | HN21 | 108.5° | 120.0° |
| C1 | N2 | HN22 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | C20 | 118.8° | 120.1° |
| HN21 | N2 | HN22 | 108.4° | 120.0° |
| C3 | C2 | C20 | 121.1° | 119.9° |
| C2 | C3 | C4 | 117.6° | 119.9° |
| C2 | C3 | H3 | 121.9° | 120.0° |
| C2 | C20 | C19 | 121.2° | 119.9° |
| C2 | C20 | H20 | 120.6° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C3 | C4 | H4 | 119.3° | 119.9° |
| C5 | C4 | H4 | 121.2° | 120.0° |
| C4 | C5 | O1 | 125.2° | 119.9° |
| C4 | C5 | C19 | 121.6° | 120.2° |
| O1 | C5 | C19 | 113.2° | 119.9° |
| C5 | O1 | C6 | 119.1° | 106.8° |
| C5 | C19 | C20 | 118.9° | 120.1° |
| C5 | C19 | H19 | 121.1° | 119.9° |
| O1 | C6 | C7 | 102.4° | 110.5° |
| O1 | C6 | C18 | 114.4° | 110.5° |
| O1 | C6 | H6 | 109.7° | 110.4° |
| C7 | C6 | C18 | 105.2° | 104.3° |
| C7 | C6 | H6 | 118.3° | 110.5° |
| C6 | C7 | O2 | 106.5° | 104.8° |
| C6 | C7 | H71 | 113.3° | 110.4° |
| C6 | C7 | H72 | 113.3° | 110.3° |
| C18 | C6 | H6 | 107.1° | 110.5° |
| C6 | C18 | C8 | 103.8° | 103.8° |
| C6 | C18 | O4 | 115.1° | 109.1° |
| C6 | C18 | H18 | 108.1° | 113.2° |
| O2 | C7 | H71 | 113.3° | 110.4° |
| O2 | C7 | H72 | 113.4° | 110.4° |
| C7 | O2 | C8 | 108.6° | 105.6° |
| H71 | C7 | H72 | 97.1° | 110.4° |
| O2 | C8 | C9 | 105.7° | 108.7° |
| O2 | C8 | C18 | 110.0° | 104.8° |
| O2 | C8 | H8 | 110.2° | 112.7° |
| C9 | C8 | C18 | 105.2° | 104.6° |
| C9 | C8 | H8 | 114.7° | 112.7° |
| C8 | C9 | O3 | 106.0° | 110.5° |
| C8 | C9 | C17 | 107.2° | 104.2° |
| C8 | C9 | H9 | 112.1° | 110.5° |
| C18 | C8 | H8 | 110.7° | 112.8° |
| C8 | C18 | O4 | 104.4° | 103.7° |
| C8 | C18 | H18 | 118.2° | 113.6° |
| O3 | C9 | C17 | 106.1° | 110.6° |
| O3 | C9 | H9 | 113.1° | 110.4° |
| C9 | O3 | C10 | 112.2° | 106.8° |
| C17 | C9 | H9 | 111.9° | 110.5° |
| C9 | C17 | O4 | 101.1° | 104.8° |
| C9 | C17 | H171 | 115.4° | 110.3° |
| C9 | C17 | H172 | 115.4° | 110.4° |
| O3 | C10 | C11 | 116.8° | 119.9° |
| O3 | C10 | C16 | 122.5° | 120.0° |
| C11 | C10 | C16 | 120.6° | 120.2° |
| C10 | C11 | C12 | 118.4° | 120.1° |
| C10 | C11 | H11 | 120.8° | 119.9° |
| C10 | C16 | C15 | 120.8° | 120.1° |
| C10 | C16 | H16 | 120.8° | 119.9° |
| C12 | C11 | H11 | 120.8° | 120.0° |
| C11 | C12 | C13 | 121.1° | 119.9° |
| C11 | C12 | H12 | 118.7° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.1° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | C15 | 121.1° | 119.9° |
| C14 | C13 | C15 | 118.1° | 120.1° |
| C13 | C14 | N3 | 120.1° | 120.0° |
| C13 | C14 | N4 | 115.9° | 120.0° |
| C13 | C15 | C16 | 117.6° | 119.9° |
| C13 | C15 | H15 | 121.5° | 120.0° |
| N3 | C14 | N4 | 121.8° | 120.0° |
| C14 | N3 | HN3 | 114.5° | 120.0° |
| C14 | N4 | HN41 | 109.9° | 120.0° |
| C14 | N4 | HN42 | 115.9° | 120.0° |
| HN41 | N4 | HN42 | 109.9° | 120.0° |
| C16 | C15 | H15 | 120.9° | 120.1° |
| C15 | C16 | H16 | 118.4° | 120.0° |
| O4 | C17 | H171 | 115.4° | 110.4° |
| O4 | C17 | H172 | 115.4° | 110.4° |
| C17 | O4 | C18 | 109.2° | 105.8° |
| H171 | C17 | H172 | 95.1° | 110.4° |
| O4 | C18 | H18 | 107.5° | 112.7° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 118.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 172.6° | 180.0° |
| N1 | C1 | N2 | HN21 | 54.8° | 0.1° |
| N1 | C1 | N2 | HN22 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 145.4° | 0.0° |
| N1 | C1 | C2 | C20 | 35.3° | 179.7° |
| HN1 | N1 | C1 | N2 | 87.2° | 180.0° |
| HN1 | N1 | C1 | C2 | 100.8° | 0.0° |
| C1 | N2 | HN21 | HN22 | 131.7° | 179.7° |
| N2 | C1 | C2 | C3 | 42.3° | 180.0° |
| N2 | C1 | C2 | C20 | 136.9° | 0.3° |
| C2 | C1 | N2 | HN21 | 117.9° | 179.9° |
| C2 | C1 | N2 | HN22 | 7.4° | 0.3° |
| C1 | C2 | C3 | C20 | 179.2° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 0.4° | 0.1° |
| C1 | C2 | C20 | C19 | 179.1° | 179.8° |
| C1 | C2 | C20 | H20 | 0.9° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | H4 | 179.1° | 179.9° |
| C3 | C2 | C20 | C19 | 1.7° | 0.5° |
| C3 | C2 | C20 | H20 | 178.3° | 179.9° |
| C20 | C2 | C3 | C4 | 0.5° | 0.3° |
| C20 | C2 | C3 | H3 | 179.6° | 179.7° |
| C2 | C20 | C19 | C5 | 1.4° | 0.5° |
| C2 | C20 | C19 | H20 | 180.0° | 179.5° |
| C2 | C20 | C19 | H19 | 178.5° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O1 | 179.7° | 180.0° |
| C3 | C4 | C5 | C19 | 1.1° | 0.0° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
| C4 | C5 | O1 | C19 | 179.3° | 180.0° |
| C4 | C5 | O1 | C6 | 6.0° | 104.1° |
| C4 | C5 | C19 | C20 | 0.1° | 0.2° |
| C4 | C5 | C19 | H19 | 179.9° | 180.0° |
| H4 | C4 | C5 | O1 | 0.3° | 0.0° |
| H4 | C4 | C5 | C19 | 178.9° | 180.0° |
| C5 | O1 | C6 | C7 | 167.0° | 90.5° |
| C5 | O1 | C6 | C18 | 79.8° | 154.6° |
| C5 | O1 | C6 | H6 | 40.6° | 32.0° |
| O1 | C5 | C19 | C20 | 179.2° | 179.8° |
| O1 | C5 | C19 | H19 | 0.8° | 0.0° |
| C19 | C5 | O1 | C6 | 173.3° | 75.9° |
| C5 | C19 | C20 | H19 | 180.0° | 179.8° |
| C5 | C19 | C20 | H20 | 178.6° | 180.0° |
| O1 | C6 | C7 | C18 | 119.9° | 118.7° |
| O1 | C6 | C7 | H6 | 120.6° | 122.5° |
| O1 | C6 | C18 | H6 | 121.8° | 122.5° |
| O1 | C6 | C7 | O2 | 95.5° | 94.2° |
| O1 | C6 | C7 | H71 | 139.2° | 24.7° |
| O1 | C6 | C7 | H72 | 29.8° | 147.0° |
| O1 | C6 | C18 | C8 | 95.4° | 117.7° |
| O1 | C6 | C18 | O4 | 18.1° | 7.6° |
| O1 | C6 | C18 | H18 | 138.2° | 118.7° |
| C7 | C6 | C18 | H6 | 126.7° | 118.8° |
| C6 | C7 | O2 | H71 | 125.3° | 118.9° |
| C6 | C7 | O2 | H72 | 125.3° | 118.8° |
| C6 | C7 | H71 | H72 | 119.2° | 122.3° |
| C6 | C7 | O2 | C8 | 23.2° | 40.6° |
| C7 | C6 | C18 | C8 | 16.1° | 1.0° |
| C7 | C6 | C18 | O4 | 129.6° | 111.1° |
| C7 | C6 | C18 | H18 | 110.2° | 122.6° |
| C18 | C6 | C7 | O2 | 24.4° | 24.6° |
| C18 | C6 | C7 | H71 | 100.9° | 143.4° |
| C18 | C6 | C7 | H72 | 149.6° | 94.3° |
| C6 | C18 | C8 | O2 | 2.7° | 22.9° |
| C6 | C18 | C8 | C9 | 110.7° | 137.2° |
| C6 | C18 | C8 | O4 | 121.0° | 114.1° |
| C6 | C18 | C8 | H18 | 119.6° | 123.3° |
| C6 | C18 | C8 | H8 | 124.8° | 100.0° |
| C6 | C18 | O4 | C17 | 82.9° | 150.2° |
| C6 | C18 | O4 | H18 | 120.5° | 126.6° |
| H6 | C6 | C7 | O2 | 143.8° | 143.4° |
| H6 | C6 | C7 | H71 | 18.6° | 97.8° |
| H6 | C6 | C7 | H72 | 90.9° | 24.6° |
| H6 | C6 | C18 | C8 | 142.8° | 119.8° |
| H6 | C6 | C18 | O4 | 103.7° | 130.1° |
| H6 | C6 | C18 | H18 | 16.4° | 3.8° |
| O2 | C7 | H71 | H72 | 119.3° | 122.3° |
| C7 | O2 | C8 | C9 | 126.0° | 151.2° |
| C7 | O2 | C8 | C18 | 12.9° | 39.8° |
| C7 | O2 | C8 | H8 | 109.5° | 83.1° |
| H71 | C7 | O2 | C8 | 102.1° | 159.4° |
| H72 | C7 | O2 | C8 | 148.4° | 78.2° |
| O2 | C8 | C9 | C18 | 116.4° | 111.5° |
| O2 | C8 | C9 | H8 | 121.7° | 125.7° |
| O2 | C8 | C18 | H8 | 122.1° | 122.9° |
| O2 | C8 | C9 | O3 | 142.3° | 129.1° |
| O2 | C8 | C9 | C17 | 104.7° | 112.1° |
| O2 | C8 | C9 | H9 | 18.5° | 6.6° |
| O2 | C8 | C18 | O4 | 123.7° | 91.1° |
| O2 | C8 | C18 | H18 | 116.9° | 146.2° |
| C9 | C8 | C18 | H8 | 124.5° | 122.8° |
| C8 | C9 | O3 | C17 | 113.8° | 114.8° |
| C8 | C9 | O3 | H9 | 123.2° | 122.5° |
| C8 | C9 | C17 | H9 | 123.3° | 118.7° |
| C8 | C9 | O3 | C10 | 76.8° | 150.9° |
| C8 | C9 | C17 | O4 | 28.9° | 24.6° |
| C8 | C9 | C17 | H171 | 154.1° | 143.4° |
| C8 | C9 | C17 | H172 | 96.4° | 94.3° |
| C9 | C8 | C18 | O4 | 10.3° | 23.1° |
| C9 | C8 | C18 | H18 | 129.7° | 99.5° |
| C18 | C8 | C9 | O3 | 101.2° | 119.4° |
| C18 | C8 | C9 | C17 | 11.7° | 0.6° |
| C18 | C8 | C9 | H9 | 134.9° | 118.1° |
| C8 | C18 | O4 | C17 | 30.2° | 40.0° |
| C8 | C18 | O4 | H18 | 126.4° | 123.2° |
| H8 | C8 | C9 | O3 | 20.7° | 3.4° |
| H8 | C8 | C9 | C17 | 133.6° | 122.3° |
| H8 | C8 | C9 | H9 | 103.1° | 119.0° |
| H8 | C8 | C18 | O4 | 114.2° | 145.9° |
| H8 | C8 | C18 | H18 | 5.2° | 23.3° |
| O3 | C9 | C17 | H9 | 123.8° | 122.6° |
| C9 | O3 | C10 | C11 | 156.4° | 77.7° |
| C9 | O3 | C10 | C16 | 21.2° | 102.6° |
| O3 | C9 | C17 | O4 | 84.0° | 143.3° |
| O3 | C9 | C17 | H171 | 41.3° | 97.9° |
| O3 | C9 | C17 | H172 | 150.7° | 24.4° |
| C17 | C9 | O3 | C10 | 169.4° | 94.2° |
| C9 | C17 | O4 | H171 | 125.3° | 118.8° |
| C9 | C17 | O4 | H172 | 125.2° | 118.8° |
| C9 | C17 | H171 | H172 | 121.2° | 122.3° |
| C9 | C17 | O4 | C18 | 36.8° | 40.9° |
| H9 | C9 | O3 | C10 | 46.4° | 28.4° |
| H9 | C9 | C17 | O4 | 152.2° | 94.2° |
| H9 | C9 | C17 | H171 | 82.6° | 24.7° |
| H9 | C9 | C17 | H172 | 26.9° | 147.0° |
| O3 | C10 | C11 | C16 | 177.7° | 179.7° |
| O3 | C10 | C11 | C12 | 178.5° | 180.0° |
| O3 | C10 | C11 | H11 | 1.5° | 0.0° |
| O3 | C10 | C16 | C15 | 176.6° | 179.7° |
| O3 | C10 | C16 | H16 | 3.5° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.0° |
| C10 | C11 | C12 | H12 | 178.2° | 180.0° |
| C11 | C10 | C16 | C15 | 5.9° | 0.5° |
| C11 | C10 | C16 | H16 | 174.1° | 180.0° |
| C16 | C10 | C11 | C12 | 3.8° | 0.3° |
| C16 | C10 | C11 | H11 | 176.2° | 179.7° |
| C10 | C16 | C15 | C13 | 5.6° | 0.5° |
| C10 | C16 | C15 | H16 | 180.0° | 179.5° |
| C10 | C16 | C15 | H15 | 174.4° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C13 | C15 | 1.7° | 0.0° |
| H11 | C11 | C12 | C13 | 178.2° | 180.0° |
| H11 | C11 | C12 | H12 | 1.8° | 0.0° |
| C12 | C13 | C14 | C15 | 179.0° | 180.0° |
| C12 | C13 | C14 | N3 | 16.5° | 0.1° |
| C12 | C13 | C14 | N4 | 147.3° | 180.0° |
| C12 | C13 | C15 | C16 | 3.6° | 0.2° |
| C12 | C13 | C15 | H15 | 176.4° | 180.0° |
| H12 | C12 | C13 | C14 | 0.7° | 0.0° |
| H12 | C12 | C13 | C15 | 178.3° | 180.0° |
| C13 | C14 | N3 | N4 | 162.9° | 179.9° |
| C13 | C14 | N3 | HN3 | 135.1° | 180.0° |
| C13 | C14 | N4 | HN41 | 54.7° | 0.0° |
| C13 | C14 | N4 | HN42 | 180.0° | 180.0° |
| C14 | C13 | C15 | C16 | 177.4° | 179.8° |
| C14 | C13 | C15 | H15 | 2.6° | 0.1° |
| C15 | C13 | C14 | N3 | 164.5° | 180.0° |
| C15 | C13 | C14 | N4 | 31.7° | 0.0° |
| C13 | C15 | C16 | H15 | 180.0° | 179.8° |
| C13 | C15 | C16 | H16 | 174.3° | 180.0° |
| N3 | C14 | N4 | HN41 | 141.7° | 179.9° |
| N3 | C14 | N4 | HN42 | 16.5° | 0.0° |
| N4 | C14 | N3 | HN3 | 27.8° | 0.1° |
| C14 | N4 | HN41 | HN42 | 128.7° | 180.0° |
| H15 | C15 | C16 | H16 | 5.7° | 0.2° |
| O4 | C17 | H171 | H172 | 121.3° | 122.3° |
| C17 | O4 | C18 | H18 | 156.6° | 83.2° |
| H171 | C17 | O4 | C18 | 162.1° | 159.7° |
| H172 | C17 | O4 | C18 | 88.4° | 78.0° |
| H19 | C19 | C20 | H20 | 1.4° | 0.2° |
