C4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N7 | sing | 1.46Å | 1.46Å | |
| O8 | C6 | doub | 1.22Å | 1.22Å | |
| N7 | C6 | sing | 1.35Å | 1.37Å | |
| N7 | C22 | sing | 1.47Å | 1.48Å | |
| C6 | C1 | sing | 1.47Å | 1.48Å | |
| C19 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C27 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| O5 | C2 | sing | 1.36Å | 1.35Å | |
| C23 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C25 | CL | sing | 1.74Å | 1.73Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C13 | sing | 1.46Å | 1.45Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N12 | doub | 1.30Å | 1.30Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N7 | C6 | 119.3° | 120.0° |
| C21 | N7 | C22 | 116.7° | 120.0° |
| N7 | C21 | H8 | 109.5° | 109.5° |
| N7 | C21 | H9 | 109.5° | 109.5° |
| N7 | C21 | H10 | 109.4° | 109.5° |
| O8 | C6 | N7 | 120.3° | 120.0° |
| O8 | C6 | C1 | 117.9° | 120.0° |
| C6 | N7 | C22 | 123.5° | 120.0° |
| N7 | C6 | C1 | 121.6° | 120.0° |
| N7 | C22 | C23 | 116.6° | 109.4° |
| N7 | C22 | H11 | 107.7° | 109.5° |
| N7 | C22 | H12 | 107.7° | 109.5° |
| C6 | C1 | C4 | 118.0° | 120.0° |
| C6 | C1 | C2 | 121.3° | 120.0° |
| C17 | C19 | C16 | 119.7° | 119.9° |
| C19 | C17 | C18 | 120.2° | 120.0° |
| C17 | C19 | H6 | 120.1° | 120.0° |
| C19 | C17 | H17 | 119.9° | 119.9° |
| C19 | C16 | C15 | 120.0° | 120.0° |
| C19 | C16 | H5 | 120.0° | 120.0° |
| C16 | C19 | H6 | 120.1° | 120.0° |
| C17 | C18 | C20 | 120.0° | 120.0° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C27 | C24 | C23 | 119.1° | 120.0° |
| C24 | C27 | C25 | 119.7° | 120.0° |
| C27 | C24 | H13 | 120.5° | 120.0° |
| C24 | C27 | H14 | 120.1° | 120.0° |
| C24 | C23 | C22 | 121.3° | 120.0° |
| C24 | C23 | C28 | 121.3° | 120.0° |
| C23 | C24 | H13 | 120.5° | 120.0° |
| C22 | C23 | C28 | 117.4° | 120.0° |
| C23 | C22 | H11 | 107.7° | 109.5° |
| C23 | C22 | H12 | 107.7° | 109.5° |
| C27 | C25 | CL | 118.7° | 120.0° |
| C27 | C25 | C26 | 121.4° | 120.0° |
| C25 | C27 | H14 | 120.2° | 120.0° |
| C4 | C1 | C2 | 120.7° | 120.1° |
| C1 | C4 | C9 | 117.9° | 119.6° |
| C1 | C4 | H15 | 121.0° | 120.2° |
| C1 | C2 | O5 | 120.0° | 119.8° |
| C1 | C2 | C3 | 121.2° | 120.4° |
| C16 | C15 | C20 | 119.9° | 119.9° |
| C16 | C15 | C14 | 119.1° | 120.0° |
| C15 | C16 | H5 | 120.0° | 120.0° |
| O5 | C2 | C3 | 118.7° | 119.8° |
| C2 | O5 | H2 | 109.5° | 114.0° |
| C23 | C28 | C26 | 119.8° | 120.0° |
| C23 | C28 | H20 | 120.1° | 120.0° |
| C4 | C9 | C10 | 120.4° | 120.0° |
| C4 | C9 | C13 | 133.6° | 133.7° |
| C9 | C4 | H15 | 121.1° | 120.2° |
| C18 | C20 | C15 | 120.2° | 120.0° |
| C18 | C20 | H7 | 119.9° | 120.0° |
| C20 | C18 | H18 | 120.0° | 120.0° |
| C2 | C3 | C10 | 118.9° | 120.0° |
| C2 | C3 | H1 | 120.5° | 120.0° |
| C20 | C15 | C14 | 120.7° | 120.0° |
| C15 | C20 | H7 | 119.9° | 119.9° |
| C15 | C14 | C13 | 116.5° | 109.5° |
| C15 | C14 | H3 | 107.7° | 109.5° |
| C15 | C14 | H4 | 107.7° | 109.5° |
| CL | C25 | C26 | 119.8° | 120.0° |
| C25 | C26 | C28 | 118.7° | 119.9° |
| C25 | C26 | H19 | 120.6° | 120.1° |
| C28 | C26 | H19 | 120.6° | 120.0° |
| C26 | C28 | H20 | 120.1° | 120.0° |
| C10 | C9 | C13 | 106.0° | 106.2° |
| C9 | C10 | C3 | 120.7° | 119.8° |
| C9 | C10 | N11 | 107.1° | 106.7° |
| C9 | C13 | C14 | 126.8° | 126.1° |
| C9 | C13 | N12 | 106.7° | 107.7° |
| C3 | C10 | N11 | 132.2° | 133.5° |
| C10 | C3 | H1 | 120.6° | 120.0° |
| C14 | C13 | N12 | 126.0° | 126.2° |
| C13 | C14 | H3 | 107.7° | 109.4° |
| C13 | C14 | H4 | 107.7° | 109.5° |
| C10 | N11 | N12 | 107.9° | 109.2° |
| C10 | N11 | H16 | 126.1° | 125.4° |
| C13 | N12 | N11 | 112.0° | 110.2° |
| N12 | N11 | H16 | 126.1° | 125.4° |
| H3 | C14 | H4 | 109.5° | 109.4° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.4° |
| H11 | C22 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N7 | C6 | O8 | 1.9° | 175.4° |
| C21 | N7 | C6 | C22 | 171.9° | 179.9° |
| C21 | N7 | C6 | C1 | 177.4° | 4.5° |
| C21 | N7 | C22 | C23 | 101.3° | 90.0° |
| N7 | C21 | H8 | H9 | 120.0° | 120.0° |
| N7 | C21 | H8 | H10 | 120.0° | 120.0° |
| N7 | C21 | H9 | H10 | 120.0° | 120.0° |
| C21 | N7 | C22 | H11 | 19.7° | 150.0° |
| C21 | N7 | C22 | H12 | 137.6° | 29.9° |
| O8 | C6 | N7 | C1 | 175.5° | 179.9° |
| O8 | C6 | N7 | C22 | 173.8° | 4.7° |
| O8 | C6 | C1 | C4 | 103.0° | 130.6° |
| O8 | C6 | C1 | C2 | 77.8° | 49.1° |
| C6 | N7 | C22 | C23 | 86.6° | 90.1° |
| N7 | C6 | C1 | C4 | 72.6° | 49.3° |
| N7 | C6 | C1 | C2 | 106.6° | 131.0° |
| C6 | N7 | C21 | H8 | 180.0° | 84.9° |
| C6 | N7 | C21 | H9 | 60.0° | 155.1° |
| C6 | N7 | C21 | H10 | 60.0° | 35.1° |
| C6 | N7 | C22 | H11 | 152.3° | 29.9° |
| C6 | N7 | C22 | H12 | 34.4° | 150.0° |
| C22 | N7 | C6 | C1 | 10.7° | 175.4° |
| N7 | C22 | C23 | C24 | 26.3° | 90.0° |
| N7 | C22 | C23 | H11 | 121.0° | 120.0° |
| N7 | C22 | C23 | H12 | 121.0° | 120.0° |
| N7 | C22 | C23 | C28 | 151.8° | 90.0° |
| C22 | N7 | C21 | H8 | 7.6° | 95.2° |
| C22 | N7 | C21 | H9 | 127.6° | 24.8° |
| C22 | N7 | C21 | H10 | 112.4° | 144.8° |
| N7 | C22 | H11 | H12 | 116.8° | 120.0° |
| C6 | C1 | C4 | C2 | 179.2° | 179.7° |
| C6 | C1 | C2 | O5 | 3.3° | 0.3° |
| C6 | C1 | C4 | C9 | 176.1° | 179.8° |
| C6 | C1 | C2 | C3 | 179.7° | 179.8° |
| C6 | C1 | C4 | H15 | 3.9° | 0.3° |
| C17 | C19 | C16 | H6 | 180.0° | 180.0° |
| C19 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C19 | C16 | C15 | 1.1° | 0.1° |
| C19 | C17 | C18 | C20 | 1.4° | 0.5° |
| C17 | C19 | C16 | H5 | 178.8° | 180.0° |
| C19 | C17 | C18 | H18 | 178.7° | 180.0° |
| C16 | C19 | C17 | C18 | 0.6° | 0.3° |
| C19 | C16 | C15 | H5 | 180.0° | 179.9° |
| C19 | C16 | C15 | C20 | 2.0° | 0.1° |
| C19 | C16 | C15 | C14 | 175.6° | 179.8° |
| C16 | C19 | C17 | H17 | 179.4° | 180.0° |
| C17 | C18 | C20 | H18 | 180.0° | 179.5° |
| C17 | C18 | C20 | C15 | 0.5° | 0.5° |
| C18 | C17 | C19 | H6 | 179.4° | 179.7° |
| C17 | C18 | C20 | H7 | 179.5° | 179.5° |
| C27 | C24 | C23 | H13 | 180.0° | 179.7° |
| C27 | C24 | C23 | C22 | 178.2° | 180.0° |
| C24 | C27 | C25 | H14 | 180.0° | 180.0° |
| C27 | C24 | C23 | C28 | 0.1° | 0.0° |
| C24 | C27 | C25 | CL | 179.6° | 180.0° |
| C24 | C27 | C25 | C26 | 1.6° | 0.0° |
| C24 | C23 | C22 | C28 | 178.1° | 180.0° |
| C23 | C24 | C27 | C25 | 0.4° | 0.0° |
| C24 | C23 | C28 | C26 | 0.6° | 0.0° |
| C24 | C23 | C22 | H11 | 94.7° | 30.0° |
| C24 | C23 | C22 | H12 | 147.4° | 150.0° |
| C23 | C24 | C27 | H14 | 179.6° | 180.0° |
| C24 | C23 | C28 | H20 | 179.4° | 180.0° |
| C22 | C23 | C28 | C26 | 177.6° | 180.0° |
| C23 | C22 | H11 | H12 | 116.8° | 120.0° |
| C22 | C23 | C24 | H13 | 1.8° | 0.3° |
| C22 | C23 | C28 | H20 | 2.4° | 0.0° |
| C27 | C25 | CL | C26 | 178.7° | 180.0° |
| C27 | C25 | C26 | C28 | 2.3° | 0.0° |
| C25 | C27 | C24 | H13 | 179.6° | 179.7° |
| C27 | C25 | C26 | H19 | 177.6° | 180.0° |
| C4 | C1 | C2 | O5 | 177.6° | 180.0° |
| C1 | C4 | C9 | H15 | 180.0° | 179.9° |
| C4 | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C4 | C9 | C10 | 4.4° | 0.1° |
| C1 | C4 | C9 | C13 | 178.7° | 180.0° |
| C1 | C2 | O5 | C3 | 176.5° | 179.9° |
| C2 | C1 | C4 | C9 | 3.1° | 0.1° |
| C1 | C2 | C3 | C10 | 4.0° | 0.0° |
| C1 | C2 | C3 | H1 | 175.9° | 180.0° |
| C1 | C2 | O5 | H2 | 180.0° | 90.0° |
| C2 | C1 | C4 | H15 | 176.9° | 180.0° |
| C16 | C15 | C20 | C18 | 1.2° | 0.3° |
| C16 | C15 | C20 | C14 | 173.5° | 179.7° |
| C16 | C15 | C14 | C13 | 117.3° | 89.7° |
| C16 | C15 | C14 | H3 | 121.7° | 150.3° |
| C16 | C15 | C14 | H4 | 3.7° | 30.3° |
| C15 | C16 | C19 | H6 | 178.9° | 179.9° |
| C16 | C15 | C20 | H7 | 178.8° | 179.7° |
| O5 | C2 | C3 | C10 | 179.5° | 179.9° |
| O5 | C2 | C3 | H1 | 0.5° | 0.0° |
| C23 | C28 | C26 | C25 | 1.8° | 0.0° |
| C23 | C28 | C26 | H20 | 180.0° | 180.0° |
| C28 | C23 | C22 | H11 | 87.1° | 150.0° |
| C28 | C23 | C22 | H12 | 30.8° | 30.0° |
| C28 | C23 | C24 | H13 | 179.9° | 179.7° |
| C23 | C28 | C26 | H19 | 178.2° | 180.0° |
| C4 | C9 | C10 | C13 | 177.7° | 179.9° |
| C4 | C9 | C10 | C3 | 1.6° | 0.0° |
| C4 | C9 | C13 | C14 | 6.8° | 0.1° |
| C4 | C9 | C10 | N11 | 178.7° | 179.9° |
| C4 | C9 | C13 | N12 | 178.9° | 179.9° |
| C18 | C20 | C15 | H7 | 180.0° | 179.9° |
| C18 | C20 | C15 | C14 | 174.7° | 180.0° |
| C20 | C18 | C17 | H17 | 178.6° | 179.8° |
| C2 | C3 | C10 | C9 | 2.7° | 0.0° |
| C2 | C3 | C10 | H1 | 180.0° | 180.0° |
| C2 | C3 | C10 | N11 | 177.0° | 180.0° |
| C3 | C2 | O5 | H2 | 3.5° | 90.0° |
| C20 | C15 | C14 | C13 | 69.1° | 90.0° |
| C20 | C15 | C14 | H3 | 51.9° | 30.0° |
| C20 | C15 | C14 | H4 | 169.8° | 150.0° |
| C20 | C15 | C16 | H5 | 178.0° | 180.0° |
| C15 | C20 | C18 | H18 | 179.5° | 180.0° |
| C15 | C14 | C13 | C9 | 77.3° | 90.0° |
| C15 | C14 | C13 | H3 | 121.0° | 120.0° |
| C15 | C14 | C13 | H4 | 121.0° | 120.0° |
| C15 | C14 | C13 | N12 | 112.1° | 90.0° |
| C15 | C14 | H3 | H4 | 116.8° | 120.0° |
| C14 | C15 | C16 | H5 | 4.4° | 0.3° |
| C14 | C15 | C20 | H7 | 5.3° | 0.0° |
| CL | C25 | C26 | C28 | 179.0° | 180.0° |
| CL | C25 | C27 | H14 | 0.4° | 0.0° |
| CL | C25 | C26 | H19 | 1.1° | 0.0° |
| C25 | C26 | C28 | H19 | 180.0° | 180.0° |
| C26 | C25 | C27 | H14 | 178.4° | 180.0° |
| C25 | C26 | C28 | H20 | 178.2° | 180.0° |
| C9 | C10 | C3 | N11 | 179.7° | 180.0° |
| C10 | C9 | C13 | C14 | 175.9° | 180.0° |
| C10 | C9 | C13 | N12 | 3.8° | 0.0° |
| C9 | C10 | N11 | N12 | 2.0° | 0.0° |
| C9 | C10 | C3 | H1 | 177.3° | 180.0° |
| C10 | C9 | C4 | H15 | 175.6° | 180.0° |
| C9 | C10 | N11 | H16 | 178.1° | 179.9° |
| C13 | C9 | C10 | C3 | 179.2° | 180.0° |
| C9 | C13 | C14 | N12 | 170.6° | 180.0° |
| C13 | C9 | C10 | N11 | 1.0° | 0.0° |
| C9 | C13 | N12 | N11 | 5.3° | 0.0° |
| C9 | C13 | C14 | H3 | 161.7° | 150.0° |
| C9 | C13 | C14 | H4 | 43.7° | 30.1° |
| C13 | C9 | C4 | H15 | 1.3° | 0.1° |
| C3 | C10 | N11 | N12 | 177.7° | 179.9° |
| C3 | C10 | N11 | H16 | 2.3° | 0.0° |
| C14 | C13 | N12 | N11 | 177.5° | 179.9° |
| C13 | C14 | H3 | H4 | 116.8° | 120.0° |
| C10 | N11 | N12 | C13 | 4.7° | 0.0° |
| C10 | N11 | N12 | H16 | 180.0° | 179.9° |
| N11 | C10 | C3 | H1 | 3.1° | 0.1° |
| N12 | C13 | C14 | H3 | 8.9° | 30.0° |
| N12 | C13 | C14 | H4 | 126.9° | 150.0° |
| C13 | N12 | N11 | H16 | 175.3° | 179.9° |
| H5 | C16 | C19 | H6 | 1.1° | 0.0° |
| H6 | C19 | C17 | H17 | 0.6° | 0.0° |
| H7 | C20 | C18 | H18 | 0.5° | 0.1° |
| H8 | C21 | H9 | H10 | 120.0° | 120.0° |
| H13 | C24 | C27 | H14 | 0.4° | 0.3° |
| H17 | C17 | C18 | H18 | 1.3° | 0.3° |
| H19 | C26 | C28 | H20 | 1.8° | 0.0° |
