9T4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C24 | sing | 1.74Å | 1.78Å | |
| C27 | C24 | doub | 1.38Å | 1.53Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.53Å | Aromatic |
| C21 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.36Å | Aromatic |
| C22 | O03 | sing | 1.34Å | 1.37Å | Aromatic |
| C28 | C26 | doub | 1.38Å | 1.53Å | Aromatic |
| C23 | N07 | sing | 1.40Å | 1.45Å | |
| C23 | C25 | doub | 1.39Å | 1.53Å | Aromatic |
| N07 | C18 | sing | 1.35Å | 1.45Å | |
| C19 | C16 | sing | 1.51Å | 1.53Å | |
| C20 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.52Å | Aromatic |
| C26 | CL02 | sing | 1.74Å | 1.78Å | |
| O03 | C17 | sing | 1.34Å | 1.36Å | Aromatic |
| C16 | N06 | sing | 1.37Å | 1.44Å | |
| C16 | C13 | doub | 1.34Å | 1.52Å | |
| C17 | C08 | sing | 1.51Å | 1.52Å | |
| N06 | C10 | sing | 1.37Å | 1.46Å | |
| C18 | C13 | sing | 1.42Å | 1.53Å | |
| C18 | O05 | doub | 1.22Å | 1.18Å | |
| C13 | C08 | sing | 1.50Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.58Å | |
| C10 | C09 | doub | 1.35Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C09 | C15 | sing | 1.41Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | O04 | doub | 1.21Å | 1.18Å | |
| C15 | C14 | sing | 1.50Å | 1.53Å | |
| C08 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| N06 | H21 | sing | 0.97Å | 1.00Å | |
| N07 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C24 | C27 | 120.0° | 120.0° |
| CL01 | C24 | C23 | 119.9° | 120.1° |
| C24 | C27 | C28 | 119.9° | 120.0° |
| C27 | C24 | C23 | 120.1° | 120.0° |
| C24 | C27 | H19 | 120.0° | 120.0° |
| C27 | C28 | C26 | 119.9° | 120.2° |
| C28 | C27 | H19 | 120.1° | 120.0° |
| C27 | C28 | H20 | 120.0° | 119.9° |
| C24 | C23 | N07 | 120.3° | 120.0° |
| C24 | C23 | C25 | 119.9° | 119.8° |
| C22 | C21 | C20 | 108.0° | 106.8° |
| C21 | C22 | O03 | 108.0° | 108.4° |
| C22 | C21 | H16 | 126.0° | 126.6° |
| C21 | C22 | H17 | 126.0° | 125.8° |
| C21 | C20 | C17 | 107.9° | 106.9° |
| C21 | C20 | H15 | 126.0° | 126.6° |
| C20 | C21 | H16 | 126.0° | 126.5° |
| C22 | O03 | C17 | 108.0° | 109.5° |
| O03 | C22 | H17 | 126.0° | 125.8° |
| C28 | C26 | C25 | 120.1° | 120.1° |
| C28 | C26 | CL02 | 120.4° | 120.0° |
| C26 | C28 | H20 | 120.0° | 119.9° |
| N07 | C23 | C25 | 119.8° | 120.1° |
| C23 | N07 | C18 | 120.6° | 120.0° |
| C23 | N07 | H23 | 119.7° | 120.0° |
| C23 | C25 | C26 | 120.1° | 119.9° |
| C23 | C25 | H18 | 119.9° | 120.0° |
| N07 | C18 | C13 | 120.3° | 120.0° |
| N07 | C18 | O05 | 120.3° | 120.0° |
| C18 | N07 | H23 | 119.7° | 120.0° |
| C19 | C16 | N06 | 118.8° | 119.8° |
| C19 | C16 | C13 | 119.9° | 119.8° |
| C16 | C19 | H12 | 109.5° | 109.5° |
| C16 | C19 | H13 | 109.5° | 109.4° |
| C16 | C19 | H14 | 109.4° | 109.4° |
| C20 | C17 | O03 | 108.1° | 108.4° |
| C20 | C17 | C08 | 126.0° | 125.9° |
| C17 | C20 | H15 | 126.0° | 126.5° |
| C25 | C26 | CL02 | 119.6° | 120.0° |
| C26 | C25 | H18 | 120.0° | 120.0° |
| O03 | C17 | C08 | 125.9° | 125.8° |
| N06 | C16 | C13 | 120.9° | 120.4° |
| C16 | N06 | C10 | 120.5° | 120.6° |
| C16 | N06 | H21 | 119.8° | 119.7° |
| C16 | C13 | C18 | 118.8° | 119.3° |
| C16 | C13 | C08 | 120.0° | 121.3° |
| C17 | C08 | C13 | 108.9° | 109.1° |
| C17 | C08 | C09 | 108.8° | 109.2° |
| C17 | C08 | H1 | 108.8° | 109.1° |
| N06 | C10 | C09 | 119.3° | 120.5° |
| N06 | C10 | C11 | 120.1° | 118.5° |
| C10 | N06 | H21 | 119.8° | 119.7° |
| C13 | C18 | O05 | 119.4° | 120.0° |
| C18 | C13 | C08 | 117.9° | 119.4° |
| C13 | C08 | C09 | 113.3° | 111.1° |
| C13 | C08 | H1 | 108.7° | 109.1° |
| C08 | C09 | C10 | 119.0° | 120.7° |
| C08 | C09 | C15 | 120.3° | 118.3° |
| C09 | C08 | H1 | 108.2° | 109.2° |
| C09 | C10 | C11 | 118.2° | 121.0° |
| C10 | C09 | C15 | 118.1° | 121.0° |
| C10 | C11 | C12 | 112.5° | 109.6° |
| C10 | C11 | H4 | 108.7° | 109.4° |
| C10 | C11 | H5 | 108.7° | 109.4° |
| C09 | C15 | O04 | 120.3° | 119.4° |
| C09 | C15 | C14 | 119.2° | 121.2° |
| C11 | C12 | C14 | 113.0° | 108.5° |
| C12 | C11 | H4 | 108.7° | 109.4° |
| C12 | C11 | H5 | 108.7° | 109.4° |
| C11 | C12 | H6 | 108.6° | 109.7° |
| C11 | C12 | H7 | 108.6° | 109.7° |
| C12 | C14 | C15 | 113.0° | 109.0° |
| C14 | C12 | H6 | 108.6° | 109.6° |
| C14 | C12 | H7 | 108.6° | 109.6° |
| C12 | C14 | H9 | 108.6° | 109.6° |
| C12 | C14 | H10 | 108.6° | 109.5° |
| O04 | C15 | C14 | 120.5° | 119.4° |
| C15 | C14 | H9 | 108.6° | 109.6° |
| C15 | C14 | H10 | 108.6° | 109.6° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.4° | 109.8° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C24 | C27 | C23 | 179.9° | 180.0° |
| CL01 | C24 | C27 | C28 | 180.0° | 179.9° |
| CL01 | C24 | C23 | N07 | 0.2° | 0.0° |
| CL01 | C24 | C23 | C25 | 179.9° | 179.8° |
| CL01 | C24 | C27 | H19 | 0.0° | 0.0° |
| C24 | C27 | C28 | H19 | 180.0° | 179.9° |
| C24 | C27 | C28 | C26 | 0.0° | 0.2° |
| C27 | C24 | C23 | N07 | 179.9° | 180.0° |
| C27 | C24 | C23 | C25 | 0.2° | 0.2° |
| C24 | C27 | C28 | H20 | 180.0° | 180.0° |
| C28 | C27 | C24 | C23 | 0.1° | 0.0° |
| C27 | C28 | C26 | H20 | 180.0° | 179.9° |
| C27 | C28 | C26 | C25 | 0.1° | 0.2° |
| C27 | C28 | C26 | CL02 | 179.9° | 179.8° |
| C24 | C23 | N07 | C25 | 179.6° | 179.8° |
| C24 | C23 | N07 | C18 | 124.3° | 155.4° |
| C24 | C23 | C25 | C26 | 0.2° | 0.2° |
| C24 | C23 | C25 | H18 | 179.8° | 179.7° |
| C23 | C24 | C27 | H19 | 179.9° | 180.0° |
| C24 | C23 | N07 | H23 | 55.7° | 24.6° |
| C22 | C21 | C20 | H16 | 180.0° | 179.8° |
| C21 | C22 | O03 | H17 | 180.0° | 179.8° |
| C22 | C21 | C20 | C17 | 0.0° | 0.0° |
| C21 | C22 | O03 | C17 | 0.1° | 0.4° |
| C22 | C21 | C20 | H15 | 180.0° | 179.9° |
| C20 | C21 | C22 | O03 | 0.1° | 0.2° |
| C21 | C20 | C17 | H15 | 180.0° | 179.9° |
| C21 | C20 | C17 | O03 | 0.0° | 0.3° |
| C21 | C20 | C17 | C08 | 179.9° | 180.0° |
| C20 | C21 | C22 | H17 | 179.9° | 180.0° |
| C22 | O03 | C17 | C20 | 0.0° | 0.4° |
| C22 | O03 | C17 | C08 | 179.9° | 179.8° |
| O03 | C22 | C21 | H16 | 180.0° | 180.0° |
| C28 | C26 | C25 | C23 | 0.1° | 0.0° |
| C28 | C26 | C25 | CL02 | 179.8° | 180.0° |
| C28 | C26 | C25 | H18 | 180.0° | 179.9° |
| C26 | C28 | C27 | H19 | 179.9° | 179.8° |
| C23 | N07 | C18 | H23 | 180.0° | 180.0° |
| N07 | C23 | C25 | C26 | 179.8° | 180.0° |
| C23 | N07 | C18 | C13 | 179.8° | 174.5° |
| C23 | N07 | C18 | O05 | 0.4° | 5.6° |
| N07 | C23 | C25 | H18 | 0.2° | 0.1° |
| C25 | C23 | N07 | C18 | 56.1° | 24.8° |
| C23 | C25 | C26 | H18 | 180.0° | 179.9° |
| C23 | C25 | C26 | CL02 | 179.8° | 180.0° |
| C25 | C23 | N07 | H23 | 123.9° | 155.2° |
| N07 | C18 | C13 | C16 | 72.1° | 180.0° |
| N07 | C18 | C13 | O05 | 179.8° | 180.0° |
| N07 | C18 | C13 | C08 | 128.6° | 0.0° |
| C19 | C16 | N06 | C13 | 173.1° | 179.9° |
| C19 | C16 | N06 | C10 | 166.5° | 160.5° |
| C19 | C16 | C13 | C18 | 18.5° | 0.5° |
| C19 | C16 | C13 | C08 | 177.4° | 179.6° |
| C16 | C19 | H12 | H13 | 120.0° | 120.0° |
| C16 | C19 | H12 | H14 | 120.0° | 120.0° |
| C16 | C19 | H13 | H14 | 120.0° | 119.9° |
| C19 | C16 | N06 | H21 | 13.5° | 19.5° |
| C20 | C17 | O03 | C08 | 179.9° | 179.7° |
| C20 | C17 | C08 | C13 | 61.8° | 118.4° |
| C20 | C17 | C08 | C09 | 174.3° | 120.0° |
| C20 | C17 | C08 | H1 | 56.6° | 0.7° |
| C17 | C20 | C21 | H16 | 180.0° | 179.8° |
| C25 | C26 | C28 | H20 | 179.9° | 179.9° |
| CL02 | C26 | C25 | H18 | 0.2° | 0.1° |
| CL02 | C26 | C28 | H20 | 0.1° | 0.1° |
| O03 | C17 | C08 | C13 | 118.1° | 61.9° |
| O03 | C17 | C08 | C09 | 5.8° | 59.7° |
| O03 | C17 | C08 | H1 | 123.5° | 179.0° |
| O03 | C17 | C20 | H15 | 180.0° | 179.8° |
| C17 | O03 | C22 | H17 | 179.9° | 179.8° |
| C16 | N06 | C10 | H21 | 180.0° | 179.9° |
| N06 | C16 | C13 | C18 | 168.5° | 179.6° |
| N06 | C16 | C13 | C08 | 9.6° | 0.3° |
| C16 | N06 | C10 | C09 | 6.0° | 19.7° |
| C16 | N06 | C10 | C11 | 156.1° | 160.1° |
| N06 | C16 | C19 | H12 | 180.0° | 0.0° |
| N06 | C16 | C19 | H13 | 60.0° | 120.0° |
| N06 | C16 | C19 | H14 | 60.0° | 120.0° |
| C16 | C13 | C08 | C17 | 107.5° | 102.8° |
| C13 | C16 | N06 | C10 | 20.4° | 19.6° |
| C16 | C13 | C18 | C08 | 159.3° | 179.9° |
| C16 | C13 | C18 | O05 | 108.1° | 0.0° |
| C16 | C13 | C08 | C09 | 13.7° | 17.6° |
| C16 | C13 | C08 | H1 | 134.1° | 138.1° |
| C13 | C16 | C19 | H12 | 6.8° | 179.9° |
| C13 | C16 | C19 | H13 | 113.1° | 60.1° |
| C13 | C16 | C19 | H14 | 126.9° | 59.9° |
| C13 | C16 | N06 | H21 | 159.6° | 160.5° |
| C17 | C08 | C13 | C18 | 93.5° | 77.2° |
| C17 | C08 | C13 | C09 | 121.2° | 120.4° |
| C17 | C08 | C13 | H1 | 118.4° | 119.1° |
| C17 | C08 | C09 | H1 | 118.0° | 119.2° |
| C17 | C08 | C09 | C10 | 93.9° | 103.0° |
| C17 | C08 | C09 | C15 | 67.6° | 77.0° |
| C08 | C17 | C20 | H15 | 0.1° | 0.1° |
| N06 | C10 | C09 | C08 | 18.6° | 0.0° |
| N06 | C10 | C09 | C11 | 162.4° | 179.9° |
| N06 | C10 | C09 | C15 | 179.5° | 180.0° |
| N06 | C10 | C11 | C12 | 160.6° | 149.7° |
| N06 | C10 | C11 | H4 | 79.0° | 90.2° |
| N06 | C10 | C11 | H5 | 40.2° | 29.7° |
| C18 | C13 | C08 | C09 | 145.3° | 162.4° |
| C18 | C13 | C08 | H1 | 25.0° | 41.8° |
| C13 | C18 | N07 | H23 | 0.2° | 5.5° |
| O05 | C18 | C13 | C08 | 51.2° | 180.0° |
| O05 | C18 | N07 | H23 | 179.6° | 174.4° |
| C13 | C08 | C09 | H1 | 120.7° | 120.5° |
| C13 | C08 | C09 | C10 | 27.4° | 17.4° |
| C13 | C08 | C09 | C15 | 171.1° | 162.7° |
| C08 | C09 | C10 | C15 | 161.9° | 180.0° |
| C08 | C09 | C10 | C11 | 179.0° | 179.9° |
| C08 | C09 | C15 | O04 | 3.9° | 0.9° |
| C08 | C09 | C15 | C14 | 176.0° | 179.1° |
| C09 | C10 | C11 | C12 | 37.2° | 30.4° |
| C10 | C09 | C15 | O04 | 165.6° | 179.1° |
| C10 | C09 | C15 | C14 | 14.3° | 0.9° |
| C10 | C09 | C08 | H1 | 148.1° | 137.9° |
| C09 | C10 | C11 | H4 | 83.3° | 89.6° |
| C09 | C10 | C11 | H5 | 157.6° | 150.4° |
| C09 | C10 | N06 | H21 | 174.0° | 160.4° |
| C11 | C10 | C09 | C15 | 17.1° | 0.1° |
| C10 | C11 | C12 | H4 | 120.5° | 120.0° |
| C10 | C11 | C12 | H5 | 120.4° | 120.0° |
| C10 | C11 | C12 | C14 | 55.1° | 58.2° |
| C10 | C11 | H4 | H5 | 118.6° | 119.9° |
| C10 | C11 | C12 | H6 | 175.7° | 177.9° |
| C10 | C11 | C12 | H7 | 65.4° | 61.5° |
| C11 | C10 | N06 | H21 | 23.9° | 19.8° |
| C09 | C15 | C14 | C12 | 31.6° | 28.3° |
| C09 | C15 | O04 | C14 | 179.9° | 180.0° |
| C15 | C09 | C08 | H1 | 50.4° | 42.2° |
| C09 | C15 | C14 | H9 | 88.9° | 91.6° |
| C09 | C15 | C14 | H10 | 152.2° | 148.1° |
| C11 | C12 | C14 | H6 | 120.5° | 119.7° |
| C11 | C12 | C14 | H7 | 120.6° | 119.7° |
| C11 | C12 | C14 | C15 | 52.3° | 56.7° |
| C12 | C11 | H4 | H5 | 118.6° | 119.9° |
| C11 | C12 | H6 | H7 | 118.4° | 120.5° |
| C11 | C12 | C14 | H9 | 68.2° | 63.2° |
| C11 | C12 | C14 | H10 | 172.9° | 176.6° |
| C12 | C14 | C15 | O04 | 148.3° | 151.7° |
| C12 | C14 | C15 | H9 | 120.5° | 119.9° |
| C12 | C14 | C15 | H10 | 120.5° | 119.9° |
| C14 | C12 | C11 | H4 | 65.3° | 61.9° |
| C14 | C12 | C11 | H5 | 175.6° | 178.2° |
| C14 | C12 | H6 | H7 | 118.4° | 120.5° |
| C12 | C14 | H9 | H10 | 118.4° | 120.2° |
| O04 | C15 | C14 | H9 | 91.2° | 88.4° |
| O04 | C15 | C14 | H10 | 27.7° | 31.8° |
| C15 | C14 | C12 | H6 | 172.8° | 176.5° |
| C15 | C14 | C12 | H7 | 68.3° | 63.0° |
| C15 | C14 | H9 | H10 | 118.4° | 120.3° |
| H4 | C11 | C12 | H6 | 55.2° | 57.8° |
| H4 | C11 | C12 | H7 | 174.1° | 178.5° |
| H5 | C11 | C12 | H6 | 63.9° | 62.1° |
| H5 | C11 | C12 | H7 | 55.0° | 58.5° |
| H6 | C12 | C14 | H9 | 52.3° | 56.6° |
| H6 | C12 | C14 | H10 | 66.6° | 63.6° |
| H7 | C12 | C14 | H9 | 171.2° | 177.1° |
| H7 | C12 | C14 | H10 | 52.3° | 56.9° |
| H12 | C19 | H13 | H14 | 120.0° | 120.1° |
| H15 | C20 | C21 | H16 | 0.0° | 0.1° |
| H16 | C21 | C22 | H17 | 0.0° | 0.2° |
| H19 | C27 | C28 | H20 | 0.1° | 0.1° |
