CT7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C16 | sing | 1.76Å | 1.74Å | |
| S1 | C20 | sing | 1.81Å | 1.80Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C13 | N5 | sing | 1.40Å | 1.37Å | |
| N5 | C9 | sing | 1.38Å | 1.35Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C9 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.31Å | Aromatic |
| C10 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | CL1 | sing | 1.74Å | 1.55Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 109.5° | 122.1° |
| O3 | S1 | C16 | 109.4° | 102.8° |
| O3 | S1 | C20 | 101.6° | 111.6° |
| O2 | S1 | C16 | 109.4° | 102.9° |
| O2 | S1 | C20 | 113.0° | 111.6° |
| C16 | S1 | C20 | 113.6° | 103.2° |
| S1 | C16 | C15 | 118.2° | 119.9° |
| S1 | C16 | C17 | 117.4° | 120.0° |
| S1 | C20 | H201 | 115.2° | 109.5° |
| S1 | C20 | H202 | 101.6° | 109.5° |
| S1 | C20 | H203 | 115.2° | 109.5° |
| C15 | C16 | C17 | 124.2° | 120.1° |
| C16 | C15 | C14 | 118.4° | 120.1° |
| C16 | C15 | H15 | 121.8° | 120.0° |
| C16 | C17 | C18 | 116.8° | 120.1° |
| C16 | C17 | H17 | 122.6° | 119.9° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | C13 | 118.4° | 120.0° |
| C15 | C14 | H14 | 119.1° | 120.1° |
| C18 | C17 | H17 | 120.7° | 120.0° |
| C17 | C18 | C13 | 120.7° | 120.0° |
| C17 | C18 | H18 | 118.6° | 120.0° |
| C13 | C18 | H18 | 120.7° | 120.0° |
| C18 | C13 | C14 | 121.5° | 119.8° |
| C18 | C13 | N5 | 120.1° | 120.1° |
| C13 | C14 | H14 | 122.5° | 120.0° |
| C14 | C13 | N5 | 118.4° | 120.1° |
| C13 | N5 | C9 | 124.9° | 120.0° |
| C13 | N5 | HN5 | 106.8° | 120.0° |
| C9 | N5 | HN5 | 106.8° | 120.0° |
| N5 | C9 | N2 | 118.5° | 120.5° |
| N5 | C9 | C8 | 122.1° | 120.5° |
| N2 | C9 | C8 | 119.2° | 119.0° |
| C9 | N2 | C10 | 120.3° | 119.7° |
| C9 | N2 | N3 | 129.3° | 132.6° |
| C9 | C8 | C7 | 119.4° | 119.4° |
| C9 | C8 | H8 | 120.2° | 120.3° |
| C10 | N2 | N3 | 110.3° | 107.7° |
| N2 | C10 | N1 | 121.5° | 120.6° |
| N2 | C10 | C12 | 108.6° | 106.9° |
| N2 | N3 | C11 | 108.0° | 108.9° |
| N1 | C10 | C12 | 129.8° | 132.5° |
| C10 | N1 | C7 | 119.7° | 121.0° |
| C10 | C12 | C11 | 105.1° | 107.6° |
| C10 | C12 | H12 | 126.9° | 126.2° |
| N1 | C7 | C8 | 119.5° | 120.3° |
| N1 | C7 | CL1 | 118.9° | 119.8° |
| N3 | C11 | C12 | 107.9° | 108.9° |
| N3 | C11 | H11 | 125.3° | 125.5° |
| C12 | C11 | H11 | 126.8° | 125.6° |
| C11 | C12 | H12 | 128.0° | 126.2° |
| C7 | C8 | H8 | 120.4° | 120.3° |
| C8 | C7 | CL1 | 121.5° | 119.8° |
| H201 | C20 | H202 | 115.2° | 109.5° |
| H201 | C20 | H203 | 95.2° | 109.4° |
| H202 | C20 | H203 | 115.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | C16 | 119.9° | 114.3° |
| O3 | S1 | O2 | C20 | 112.4° | 135.7° |
| O3 | S1 | C16 | C20 | 112.8° | 116.2° |
| O3 | S1 | C16 | C15 | 9.8° | 153.5° |
| O3 | S1 | C16 | C17 | 174.3° | 26.2° |
| O3 | S1 | C20 | H201 | 54.7° | 70.3° |
| O3 | S1 | C20 | H202 | 180.0° | 49.8° |
| O3 | S1 | C20 | H203 | 54.7° | 169.8° |
| O2 | S1 | C16 | C20 | 127.3° | 116.2° |
| O2 | S1 | C16 | C15 | 110.2° | 25.9° |
| O2 | S1 | C16 | C17 | 65.7° | 153.8° |
| O2 | S1 | C20 | H201 | 62.4° | 70.2° |
| O2 | S1 | C20 | H202 | 62.9° | 169.7° |
| O2 | S1 | C20 | H203 | 171.9° | 49.8° |
| S1 | C16 | C15 | C17 | 175.6° | 179.7° |
| S1 | C16 | C15 | C14 | 179.2° | 179.7° |
| S1 | C16 | C15 | H15 | 0.7° | 0.3° |
| S1 | C16 | C17 | C18 | 179.3° | 180.0° |
| S1 | C16 | C17 | H17 | 0.7° | 0.1° |
| C16 | S1 | C20 | H201 | 172.1° | 180.0° |
| C16 | S1 | C20 | H202 | 62.6° | 59.9° |
| C16 | S1 | C20 | H203 | 62.7° | 60.0° |
| C20 | S1 | C16 | C15 | 122.5° | 90.3° |
| C20 | S1 | C16 | C17 | 61.6° | 90.0° |
| S1 | C20 | H201 | H202 | 117.9° | 120.1° |
| S1 | C20 | H201 | H203 | 121.1° | 120.0° |
| S1 | C20 | H202 | H203 | 125.3° | 120.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.4° |
| C15 | C16 | C17 | C18 | 3.7° | 0.3° |
| C15 | C16 | C17 | H17 | 176.3° | 179.8° |
| C16 | C15 | C14 | C13 | 1.6° | 0.6° |
| C16 | C15 | C14 | H14 | 178.4° | 179.8° |
| C17 | C16 | C15 | C14 | 3.6° | 0.6° |
| C17 | C16 | C15 | H15 | 176.3° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 1.8° | 0.1° |
| C16 | C17 | C18 | H18 | 178.2° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.3° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | N5 | 177.3° | 179.7° |
| H15 | C15 | C14 | C13 | 178.4° | 180.0° |
| H15 | C15 | C14 | H14 | 1.6° | 0.3° |
| C17 | C18 | C13 | H18 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.0° | 0.1° |
| C17 | C18 | C13 | N5 | 177.1° | 179.9° |
| H17 | C17 | C18 | C13 | 178.2° | 180.0° |
| H17 | C17 | C18 | H18 | 1.8° | 0.1° |
| C18 | C13 | C14 | N5 | 177.2° | 180.0° |
| C18 | C13 | C14 | H14 | 179.9° | 180.0° |
| C18 | C13 | N5 | C9 | 32.2° | 7.1° |
| C18 | C13 | N5 | HN5 | 157.5° | 173.0° |
| H18 | C18 | C13 | C14 | 179.9° | 180.0° |
| H18 | C18 | C13 | N5 | 2.9° | 0.0° |
| C14 | C13 | N5 | C9 | 150.5° | 172.9° |
| C14 | C13 | N5 | HN5 | 25.2° | 7.0° |
| H14 | C14 | C13 | N5 | 2.7° | 0.0° |
| C13 | N5 | C9 | HN5 | 125.3° | 179.9° |
| C13 | N5 | C9 | N2 | 158.1° | 58.2° |
| C13 | N5 | C9 | C8 | 26.5° | 122.0° |
| N5 | C9 | N2 | C8 | 175.5° | 179.8° |
| N5 | C9 | N2 | C10 | 179.6° | 179.8° |
| N5 | C9 | N2 | N3 | 3.4° | 0.6° |
| N5 | C9 | C8 | C7 | 179.9° | 180.0° |
| N5 | C9 | C8 | H8 | 0.1° | 0.0° |
| HN5 | N5 | C9 | N2 | 76.6° | 121.7° |
| HN5 | N5 | C9 | C8 | 98.7° | 58.1° |
| C9 | N2 | C10 | N3 | 177.5° | 179.4° |
| C9 | N2 | C10 | N1 | 0.7° | 0.4° |
| C9 | N2 | C10 | C12 | 178.1° | 179.7° |
| C9 | N2 | N3 | C11 | 177.1° | 179.7° |
| N2 | C9 | C8 | C7 | 4.5° | 0.2° |
| N2 | C9 | C8 | H8 | 175.5° | 179.8° |
| C8 | C9 | N2 | C10 | 4.0° | 0.4° |
| C8 | C9 | N2 | N3 | 179.0° | 179.6° |
| C9 | C8 | C7 | N1 | 0.3° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | CL1 | 177.3° | 180.0° |
| N2 | C10 | N1 | C12 | 176.9° | 179.8° |
| N2 | C10 | N1 | C7 | 5.0° | 0.1° |
| C10 | N2 | N3 | C11 | 0.1° | 0.4° |
| N2 | C10 | C12 | C11 | 1.1° | 0.2° |
| N2 | C10 | C12 | H12 | 178.9° | 179.9° |
| N3 | N2 | C10 | N1 | 176.9° | 179.8° |
| N3 | N2 | C10 | C12 | 0.6° | 0.4° |
| N2 | N3 | C11 | C12 | 0.8° | 0.2° |
| N2 | N3 | C11 | H11 | 179.2° | 179.8° |
| N1 | C10 | C12 | C11 | 176.1° | 179.9° |
| C10 | N1 | C7 | C8 | 4.4° | 0.1° |
| C10 | N1 | C7 | CL1 | 178.0° | 180.0° |
| N1 | C10 | C12 | H12 | 3.9° | 0.0° |
| C12 | C10 | N1 | C7 | 178.1° | 180.0° |
| C10 | C12 | C11 | N3 | 1.2° | 0.0° |
| C10 | C12 | C11 | H12 | 180.0° | 179.9° |
| C10 | C12 | C11 | H11 | 178.9° | 179.9° |
| N1 | C7 | C8 | CL1 | 177.5° | 180.0° |
| N1 | C7 | C8 | H8 | 179.7° | 180.0° |
| N3 | C11 | C12 | H11 | 180.0° | 179.9° |
| N3 | C11 | C12 | H12 | 178.8° | 179.9° |
| H11 | C11 | C12 | H12 | 1.1° | 0.1° |
| H8 | C8 | C7 | CL1 | 2.7° | 0.0° |
| H201 | C20 | H202 | H203 | 109.4° | 119.9° |
