CT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C12 | O17 | sing | 1.36Å | 1.37Å | |
| C12 | C16 | sing | 1.38Å | 1.47Å | Aromatic |
| O17 | C17 | sing | 1.42Å | 1.44Å | |
| O18 | C16 | sing | 1.36Å | 1.39Å | |
| O18 | C18 | sing | 1.42Å | 1.43Å | |
| C16 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C20 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C8 | C4 | sing | 1.48Å | 1.50Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.46Å | Aromatic |
| C4 | C2 | doub | 1.39Å | 1.49Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C7 | H7C3 | sing | 1.09Å | 1.12Å | |
| N5 | N3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.30Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.47Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C6 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.46Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C14 | C26 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.39Å | 1.46Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C27 | H271 | sing | 1.09Å | 1.12Å | |
| C27 | H272 | sing | 1.09Å | 1.12Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å | |
| C13 | O25 | sing | 1.36Å | 1.36Å | |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C11 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C9 | O24 | sing | 1.36Å | 1.35Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C15 | C8 | 120.5° | 120.6° |
| C12 | C15 | H15 | 119.8° | 119.7° |
| C15 | C12 | O17 | 121.5° | 116.6° |
| C15 | C12 | C16 | 119.2° | 119.6° |
| C8 | C15 | H15 | 119.8° | 119.7° |
| C15 | C8 | C20 | 120.7° | 119.5° |
| C15 | C8 | C4 | 118.0° | 120.2° |
| O17 | C12 | C16 | 119.3° | 123.8° |
| C12 | O17 | C17 | 116.6° | 109.0° |
| C12 | C16 | O18 | 118.9° | 123.7° |
| C12 | C16 | C22 | 118.4° | 119.7° |
| O17 | C17 | C18 | 107.5° | 108.1° |
| O17 | C17 | H171 | 113.0° | 109.7° |
| O17 | C17 | H172 | 112.9° | 109.8° |
| C16 | O18 | C18 | 118.5° | 108.9° |
| O18 | C16 | C22 | 122.6° | 116.6° |
| O18 | C18 | C17 | 111.1° | 108.1° |
| O18 | C18 | H181 | 111.6° | 109.7° |
| O18 | C18 | H182 | 111.6° | 109.7° |
| C16 | C22 | C20 | 121.4° | 120.8° |
| C16 | C22 | H22 | 119.3° | 119.6° |
| C20 | C22 | H22 | 119.3° | 119.6° |
| C22 | C20 | C8 | 119.8° | 119.8° |
| C22 | C20 | H20 | 120.1° | 120.1° |
| C8 | C20 | H20 | 120.1° | 120.1° |
| C20 | C8 | C4 | 121.3° | 120.2° |
| C8 | C4 | C1 | 127.9° | 126.4° |
| C8 | C4 | C2 | 126.4° | 126.3° |
| C1 | C4 | C2 | 105.8° | 107.3° |
| C4 | C1 | C7 | 130.1° | 125.7° |
| C4 | C1 | N5 | 104.2° | 108.6° |
| C4 | C2 | N3 | 108.8° | 107.0° |
| C4 | C2 | C6 | 119.3° | 126.5° |
| C7 | C1 | N5 | 125.7° | 125.7° |
| C1 | C7 | H7C1 | 130.1° | 109.5° |
| C1 | C7 | H7C2 | 105.0° | 109.4° |
| C1 | C7 | H7C3 | 105.0° | 109.5° |
| C1 | N5 | N3 | 113.4° | 109.1° |
| H7C1 | C7 | H7C2 | 105.0° | 109.5° |
| H7C1 | C7 | H7C3 | 105.0° | 109.4° |
| H7C2 | C7 | H7C3 | 104.1° | 109.5° |
| N5 | N3 | C2 | 107.9° | 108.1° |
| N5 | N3 | H3 | 126.0° | 126.0° |
| N3 | C2 | C6 | 131.9° | 126.5° |
| C2 | N3 | H3 | 126.1° | 125.9° |
| C2 | C6 | C10 | 119.1° | 120.1° |
| C2 | C6 | C9 | 118.1° | 120.1° |
| C10 | C6 | C9 | 122.7° | 119.8° |
| C6 | C10 | C14 | 117.9° | 119.9° |
| C6 | C10 | H10 | 121.0° | 120.0° |
| C6 | C9 | C11 | 118.9° | 119.7° |
| C6 | C9 | O24 | 118.6° | 120.2° |
| C14 | C10 | H10 | 121.1° | 120.0° |
| C10 | C14 | C26 | 121.4° | 119.9° |
| C10 | C14 | C13 | 120.5° | 120.3° |
| C26 | C14 | C13 | 118.2° | 119.9° |
| C14 | C26 | C27 | 112.5° | 109.4° |
| C14 | C26 | H261 | 111.1° | 109.4° |
| C14 | C26 | H262 | 111.1° | 109.4° |
| C14 | C13 | O25 | 115.3° | 119.9° |
| C14 | C13 | C11 | 121.4° | 120.2° |
| C27 | C26 | H261 | 111.1° | 109.5° |
| C27 | C26 | H262 | 111.1° | 109.5° |
| C26 | C27 | H271 | 112.5° | 109.5° |
| C26 | C27 | H272 | 111.1° | 109.5° |
| C26 | C27 | H273 | 111.1° | 109.5° |
| H261 | C26 | H262 | 99.2° | 109.5° |
| H271 | C27 | H272 | 111.1° | 109.4° |
| H271 | C27 | H273 | 111.1° | 109.5° |
| H272 | C27 | H273 | 99.2° | 109.5° |
| O25 | C13 | C11 | 123.3° | 119.9° |
| C13 | O25 | H25 | 123.3° | 106.7° |
| C13 | C11 | C9 | 118.6° | 120.1° |
| C13 | C11 | H11 | 120.7° | 120.0° |
| C18 | C17 | H171 | 112.9° | 109.7° |
| C18 | C17 | H172 | 112.9° | 109.7° |
| C17 | C18 | H181 | 111.6° | 109.7° |
| C17 | C18 | H182 | 111.6° | 109.7° |
| H171 | C17 | H172 | 97.5° | 109.7° |
| C9 | C11 | H11 | 120.7° | 119.9° |
| C11 | C9 | O24 | 122.5° | 120.1° |
| H181 | C18 | H182 | 98.8° | 109.8° |
| C9 | O24 | H24 | 122.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C15 | C8 | H15 | 180.0° | 179.8° |
| C15 | C12 | O17 | C16 | 178.8° | 179.6° |
| C15 | C12 | O17 | C17 | 154.9° | 161.7° |
| C15 | C12 | C16 | O18 | 180.0° | 179.6° |
| C15 | C12 | C16 | C22 | 0.8° | 0.0° |
| C12 | C15 | C8 | C20 | 2.4° | 0.5° |
| C12 | C15 | C8 | C4 | 179.2° | 179.7° |
| C8 | C15 | C12 | O17 | 179.2° | 179.9° |
| C8 | C15 | C12 | C16 | 1.9° | 0.3° |
| C15 | C8 | C20 | C22 | 1.7° | 0.4° |
| C15 | C8 | C20 | C4 | 178.3° | 179.8° |
| C15 | C8 | C20 | H20 | 178.3° | 179.7° |
| C15 | C8 | C4 | C1 | 120.5° | 66.2° |
| C15 | C8 | C4 | C2 | 58.4° | 113.3° |
| H15 | C15 | C12 | O17 | 0.8° | 0.3° |
| H15 | C15 | C12 | C16 | 178.1° | 180.0° |
| H15 | C15 | C8 | C20 | 177.5° | 179.8° |
| H15 | C15 | C8 | C4 | 0.8° | 0.0° |
| O17 | C12 | C16 | O18 | 1.2° | 0.8° |
| O17 | C12 | C16 | C22 | 179.6° | 179.6° |
| C12 | O17 | C17 | C18 | 52.5° | 51.1° |
| C12 | O17 | C17 | H171 | 177.8° | 68.5° |
| C12 | O17 | C17 | H172 | 72.7° | 170.8° |
| C16 | C12 | O17 | C17 | 24.0° | 18.7° |
| C12 | C16 | O18 | C22 | 179.2° | 179.6° |
| C12 | C16 | O18 | C18 | 7.3° | 18.8° |
| C12 | C16 | C22 | C20 | 0.1° | 0.0° |
| C12 | C16 | C22 | H22 | 179.9° | 179.9° |
| O17 | C17 | C18 | O18 | 58.7° | 71.9° |
| O17 | C17 | C18 | H171 | 125.3° | 119.6° |
| O17 | C17 | C18 | H172 | 125.2° | 119.7° |
| O17 | C17 | H171 | H172 | 118.9° | 120.7° |
| O17 | C17 | C18 | H181 | 176.0° | 168.4° |
| O17 | C17 | C18 | H182 | 66.6° | 47.7° |
| O18 | C16 | C22 | C20 | 179.3° | 179.6° |
| O18 | C16 | C22 | H22 | 0.7° | 0.5° |
| C16 | O18 | C18 | C17 | 37.4° | 51.2° |
| C16 | O18 | C18 | H181 | 162.7° | 170.9° |
| C16 | O18 | C18 | H182 | 87.9° | 68.4° |
| C18 | O18 | C16 | C22 | 171.9° | 161.6° |
| O18 | C18 | C17 | H181 | 125.3° | 119.7° |
| O18 | C18 | C17 | H182 | 125.3° | 119.6° |
| O18 | C18 | C17 | H171 | 176.0° | 47.8° |
| O18 | C18 | C17 | H172 | 66.5° | 168.4° |
| O18 | C18 | H181 | H182 | 117.5° | 120.6° |
| C16 | C22 | C20 | H22 | 180.0° | 179.9° |
| C16 | C22 | C20 | C8 | 0.5° | 0.2° |
| C16 | C22 | C20 | H20 | 179.5° | 180.0° |
| C22 | C20 | C8 | H20 | 180.0° | 179.9° |
| C22 | C20 | C8 | C4 | 180.0° | 179.8° |
| H22 | C22 | C20 | C8 | 179.5° | 179.9° |
| H22 | C22 | C20 | H20 | 0.5° | 0.1° |
| C20 | C8 | C4 | C1 | 57.9° | 114.0° |
| C20 | C8 | C4 | C2 | 123.3° | 66.5° |
| H20 | C20 | C8 | C4 | 0.0° | 0.1° |
| C8 | C4 | C1 | C2 | 179.0° | 179.6° |
| C8 | C4 | C1 | C7 | 1.1° | 0.3° |
| C8 | C4 | C1 | N5 | 178.0° | 179.9° |
| C8 | C4 | C2 | N3 | 177.8° | 180.0° |
| C8 | C4 | C2 | C6 | 1.2° | 0.2° |
| C4 | C1 | C7 | N5 | 178.9° | 179.6° |
| C4 | C1 | C7 | H7C1 | 180.0° | 89.7° |
| C4 | C1 | C7 | H7C2 | 54.7° | 30.3° |
| C4 | C1 | C7 | H7C3 | 54.8° | 150.4° |
| C4 | C1 | N5 | N3 | 0.5° | 0.3° |
| C1 | C4 | C2 | N3 | 1.2° | 0.4° |
| C1 | C4 | C2 | C6 | 179.8° | 179.8° |
| C2 | C4 | C1 | C7 | 179.9° | 179.9° |
| C2 | C4 | C1 | N5 | 1.0° | 0.5° |
| C4 | C2 | N3 | N5 | 0.9° | 0.3° |
| C4 | C2 | N3 | C6 | 178.9° | 179.7° |
| C4 | C2 | N3 | H3 | 179.1° | 179.8° |
| C4 | C2 | C6 | C10 | 44.6° | 113.4° |
| C4 | C2 | C6 | C9 | 135.9° | 66.8° |
| C1 | C7 | H7C1 | H7C2 | 125.3° | 120.0° |
| C1 | C7 | H7C1 | H7C3 | 125.3° | 120.0° |
| C1 | C7 | H7C2 | H7C3 | 110.1° | 120.0° |
| C7 | C1 | N5 | N3 | 179.7° | 179.9° |
| N5 | C1 | C7 | H7C1 | 1.1° | 89.9° |
| N5 | C1 | C7 | H7C2 | 126.3° | 150.1° |
| N5 | C1 | C7 | H7C3 | 124.2° | 30.0° |
| C1 | N5 | N3 | C2 | 0.2° | 0.0° |
| C1 | N5 | N3 | H3 | 179.8° | 179.9° |
| H7C1 | C7 | H7C2 | H7C3 | 110.1° | 120.0° |
| N5 | N3 | C2 | H3 | 180.0° | 179.9° |
| N5 | N3 | C2 | C6 | 179.7° | 180.0° |
| N3 | C2 | C6 | C10 | 136.7° | 66.3° |
| N3 | C2 | C6 | C9 | 42.9° | 113.6° |
| C6 | C2 | N3 | H3 | 0.3° | 0.1° |
| C2 | C6 | C10 | C9 | 179.5° | 179.9° |
| C2 | C6 | C10 | C14 | 179.1° | 179.9° |
| C2 | C6 | C10 | H10 | 0.9° | 0.1° |
| C2 | C6 | C9 | C11 | 177.9° | 180.0° |
| C2 | C6 | C9 | O24 | 1.3° | 0.1° |
| C6 | C10 | C14 | H10 | 180.0° | 180.0° |
| C6 | C10 | C14 | C26 | 179.4° | 180.0° |
| C6 | C10 | C14 | C13 | 0.8° | 0.3° |
| C10 | C6 | C9 | C11 | 2.6° | 0.1° |
| C10 | C6 | C9 | O24 | 178.3° | 180.0° |
| C9 | C6 | C10 | C14 | 1.4° | 0.1° |
| C9 | C6 | C10 | H10 | 178.6° | 180.0° |
| C6 | C9 | C11 | C13 | 3.1° | 0.2° |
| C6 | C9 | C11 | O24 | 179.1° | 179.9° |
| C6 | C9 | C11 | H11 | 176.9° | 180.0° |
| C6 | C9 | O24 | H24 | 0.9° | 89.9° |
| C10 | C14 | C26 | C13 | 179.8° | 179.7° |
| C10 | C14 | C26 | C27 | 27.9° | 90.0° |
| C10 | C14 | C26 | H261 | 97.4° | 30.0° |
| C10 | C14 | C26 | H262 | 153.1° | 150.0° |
| C10 | C14 | C13 | O25 | 178.4° | 180.0° |
| C10 | C14 | C13 | C11 | 1.5° | 0.6° |
| H10 | C10 | C14 | C26 | 0.6° | 0.0° |
| H10 | C10 | C14 | C13 | 179.2° | 179.7° |
| C14 | C26 | C27 | H261 | 125.2° | 119.9° |
| C14 | C26 | C27 | H262 | 125.3° | 120.0° |
| C14 | C26 | H261 | H262 | 117.0° | 120.0° |
| C14 | C26 | C27 | H271 | 180.0° | 180.0° |
| C14 | C26 | C27 | H272 | 54.8° | 60.0° |
| C14 | C26 | C27 | H273 | 54.7° | 60.0° |
| C26 | C14 | C13 | O25 | 1.8° | 0.3° |
| C26 | C14 | C13 | C11 | 178.7° | 179.7° |
| C13 | C14 | C26 | C27 | 152.3° | 90.3° |
| C13 | C14 | C26 | H261 | 82.4° | 149.7° |
| C13 | C14 | C26 | H262 | 27.1° | 29.7° |
| C14 | C13 | O25 | C11 | 176.8° | 179.4° |
| C14 | C13 | O25 | H25 | 3.2° | 90.6° |
| C14 | C13 | C11 | C9 | 2.7° | 0.6° |
| C14 | C13 | C11 | H11 | 177.3° | 179.7° |
| C27 | C26 | H261 | H262 | 117.0° | 120.1° |
| C26 | C27 | H271 | H272 | 125.3° | 120.0° |
| C26 | C27 | H271 | H273 | 125.3° | 120.0° |
| C26 | C27 | H272 | H273 | 117.0° | 120.0° |
| H261 | C26 | C27 | H271 | 54.8° | 60.0° |
| H261 | C26 | C27 | H272 | 180.0° | 59.9° |
| H261 | C26 | C27 | H273 | 70.5° | 179.9° |
| H262 | C26 | C27 | H271 | 54.7° | 60.0° |
| H262 | C26 | C27 | H272 | 70.5° | 180.0° |
| H262 | C26 | C27 | H273 | 180.0° | 60.0° |
| H271 | C27 | H272 | H273 | 117.0° | 120.0° |
| O25 | C13 | C11 | C9 | 179.3° | 180.0° |
| O25 | C13 | C11 | H11 | 0.7° | 0.2° |
| C11 | C13 | O25 | H25 | 180.0° | 90.0° |
| C13 | C11 | C9 | H11 | 180.0° | 179.8° |
| C13 | C11 | C9 | O24 | 177.8° | 179.7° |
| C18 | C17 | H171 | H172 | 118.9° | 120.7° |
| C17 | C18 | H181 | H182 | 117.5° | 120.7° |
| H171 | C17 | C18 | H181 | 50.7° | 71.9° |
| H171 | C17 | C18 | H182 | 58.7° | 167.3° |
| H172 | C17 | C18 | H181 | 58.8° | 48.7° |
| H172 | C17 | C18 | H182 | 168.2° | 72.0° |
| C11 | C9 | O24 | H24 | 180.0° | 90.0° |
| H11 | C11 | C9 | O24 | 2.2° | 0.1° |
