95T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C24 | sing | 1.43Å | 1.36Å | |
| O03 | C16 | sing | 1.36Å | 1.36Å | |
| C18 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O04 | C17 | sing | 1.36Å | 1.39Å | |
| O04 | C25 | sing | 1.43Å | 1.39Å | |
| C16 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C15 | C08 | doub | 1.39Å | 1.34Å | Aromatic |
| C14 | C08 | sing | 1.39Å | 1.36Å | Aromatic |
| C08 | N06 | sing | 1.40Å | 1.38Å | |
| N06 | C13 | sing | 1.35Å | 1.40Å | |
| C13 | O05 | doub | 1.22Å | 1.17Å | |
| C13 | C09 | sing | 1.47Å | 1.50Å | |
| C09 | O02 | sing | 1.35Å | 1.25Å | Aromatic |
| C09 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| O02 | C07 | sing | 1.34Å | 1.28Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C11 | doub | 1.37Å | 1.33Å | Aromatic |
| C07 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C19 | doub | 1.40Å | 1.35Å | Aromatic |
| C10 | C20 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.35Å | Aromatic |
| C21 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.35Å | Aromatic |
| C23 | CL1 | sing | 1.74Å | 1.76Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| N06 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O03 | C16 | 111.3° | 117.0° |
| O03 | C24 | H5 | 109.5° | 109.4° |
| O03 | C24 | H6 | 109.5° | 109.5° |
| O03 | C24 | H7 | 109.5° | 109.5° |
| O03 | C16 | C18 | 124.1° | 120.0° |
| O03 | C16 | C15 | 115.1° | 120.0° |
| C16 | C18 | C17 | 120.5° | 120.0° |
| C18 | C16 | C15 | 120.8° | 120.0° |
| C16 | C18 | H12 | 119.8° | 120.0° |
| C18 | C17 | O04 | 122.7° | 119.9° |
| C18 | C17 | C14 | 117.1° | 120.0° |
| C17 | C18 | H12 | 119.7° | 120.0° |
| C17 | O04 | C25 | 119.8° | 117.0° |
| O04 | C17 | C14 | 120.1° | 120.0° |
| O04 | C25 | H14 | 109.5° | 109.5° |
| O04 | C25 | H15 | 109.5° | 109.4° |
| O04 | C25 | H16 | 109.5° | 109.5° |
| C16 | C15 | C08 | 117.6° | 120.0° |
| C16 | C15 | H1 | 121.2° | 120.0° |
| C17 | C14 | C08 | 121.7° | 120.0° |
| C17 | C14 | H11 | 119.1° | 120.0° |
| C15 | C08 | C14 | 122.3° | 120.0° |
| C15 | C08 | N06 | 124.1° | 120.0° |
| C08 | C15 | H1 | 121.2° | 120.0° |
| C14 | C08 | N06 | 113.6° | 120.0° |
| C08 | C14 | H11 | 119.2° | 120.0° |
| C08 | N06 | C13 | 142.0° | 120.0° |
| C08 | N06 | H8 | 109.0° | 120.0° |
| N06 | C13 | O05 | 104.7° | 120.0° |
| N06 | C13 | C09 | 139.9° | 120.0° |
| C13 | N06 | H8 | 109.0° | 120.0° |
| O05 | C13 | C09 | 115.0° | 120.0° |
| C13 | C09 | O02 | 132.3° | 125.9° |
| C13 | C09 | C12 | 120.3° | 125.9° |
| O02 | C09 | C12 | 107.1° | 108.1° |
| C09 | O02 | C07 | 110.7° | 109.3° |
| C09 | C12 | C11 | 108.1° | 106.7° |
| C09 | C12 | H10 | 126.0° | 126.7° |
| O02 | C07 | C11 | 112.1° | 108.7° |
| O02 | C07 | C10 | 128.8° | 125.7° |
| C12 | C11 | C07 | 101.9° | 107.1° |
| C12 | C11 | H9 | 129.0° | 126.5° |
| C11 | C12 | H10 | 125.9° | 126.6° |
| C11 | C07 | C10 | 119.0° | 125.7° |
| C07 | C11 | H9 | 129.0° | 126.4° |
| C07 | C10 | C19 | 121.2° | 120.1° |
| C07 | C10 | C20 | 117.5° | 120.2° |
| C19 | C10 | C20 | 120.8° | 119.7° |
| C10 | C19 | C21 | 118.7° | 119.9° |
| C10 | C19 | H13 | 120.6° | 120.0° |
| C10 | C20 | C22 | 120.5° | 119.9° |
| C10 | C20 | H2 | 119.7° | 120.1° |
| C19 | C21 | C23 | 120.2° | 120.1° |
| C19 | C21 | H3 | 119.9° | 119.9° |
| C21 | C19 | H13 | 120.7° | 120.1° |
| C20 | C22 | C23 | 119.2° | 120.1° |
| C22 | C20 | H2 | 119.8° | 120.1° |
| C20 | C22 | H4 | 120.4° | 120.0° |
| C21 | C23 | C22 | 120.5° | 120.3° |
| C21 | C23 | CL1 | 120.7° | 119.8° |
| C23 | C21 | H3 | 119.9° | 119.9° |
| C22 | C23 | CL1 | 118.8° | 119.9° |
| C23 | C22 | H4 | 120.4° | 119.9° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H5 | C24 | H7 | 109.5° | 109.4° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.4° |
| H14 | C25 | H16 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | O03 | C16 | C18 | 37.0° | 0.0° |
| C24 | O03 | C16 | C15 | 143.2° | 180.0° |
| O03 | C24 | H5 | H6 | 120.0° | 120.0° |
| O03 | C24 | H5 | H7 | 120.0° | 120.0° |
| O03 | C24 | H6 | H7 | 120.0° | 120.1° |
| O03 | C16 | C18 | C15 | 179.7° | 180.0° |
| O03 | C16 | C18 | C17 | 179.6° | 179.4° |
| O03 | C16 | C15 | C08 | 178.7° | 179.9° |
| O03 | C16 | C15 | H1 | 1.3° | 0.3° |
| C16 | O03 | C24 | H5 | 180.0° | 179.9° |
| C16 | O03 | C24 | H6 | 60.0° | 60.1° |
| C16 | O03 | C24 | H7 | 60.0° | 60.0° |
| O03 | C16 | C18 | H12 | 0.4° | 0.0° |
| C16 | C18 | C17 | H12 | 180.0° | 179.4° |
| C16 | C18 | C17 | O04 | 179.1° | 179.7° |
| C16 | C18 | C17 | C14 | 1.4° | 0.8° |
| C18 | C16 | C15 | C08 | 1.1° | 0.1° |
| C18 | C16 | C15 | H1 | 178.9° | 179.7° |
| C18 | C17 | O04 | C14 | 177.7° | 179.5° |
| C18 | C17 | O04 | C25 | 111.7° | 0.6° |
| C17 | C18 | C16 | C15 | 0.1° | 0.6° |
| C18 | C17 | C14 | C08 | 2.0° | 0.5° |
| C18 | C17 | C14 | H11 | 178.0° | 179.4° |
| O04 | C17 | C14 | C08 | 179.8° | 180.0° |
| O04 | C17 | C14 | H11 | 0.2° | 0.0° |
| O04 | C17 | C18 | H12 | 0.9° | 0.3° |
| C17 | O04 | C25 | H14 | 180.0° | 60.0° |
| C17 | O04 | C25 | H15 | 60.0° | 59.9° |
| C17 | O04 | C25 | H16 | 60.0° | 180.0° |
| C25 | O04 | C17 | C14 | 70.6° | 180.0° |
| O04 | C25 | H14 | H15 | 120.0° | 119.9° |
| O04 | C25 | H14 | H16 | 120.0° | 120.0° |
| O04 | C25 | H15 | H16 | 120.0° | 120.0° |
| C16 | C15 | C08 | H1 | 180.0° | 179.8° |
| C16 | C15 | C08 | C14 | 0.5° | 0.2° |
| C16 | C15 | C08 | N06 | 178.4° | 179.7° |
| C15 | C16 | C18 | H12 | 179.9° | 180.0° |
| C17 | C14 | C08 | C15 | 1.1° | 0.0° |
| C17 | C14 | C08 | H11 | 180.0° | 180.0° |
| C17 | C14 | C08 | N06 | 179.9° | 180.0° |
| C14 | C17 | C18 | H12 | 178.6° | 179.8° |
| C15 | C08 | C14 | N06 | 179.0° | 179.9° |
| C15 | C08 | N06 | C13 | 12.3° | 144.9° |
| C15 | C08 | N06 | H8 | 167.7° | 35.1° |
| C15 | C08 | C14 | H11 | 178.9° | 179.9° |
| C14 | C08 | N06 | C13 | 168.7° | 35.1° |
| C14 | C08 | C15 | H1 | 179.5° | 180.0° |
| C14 | C08 | N06 | H8 | 11.3° | 144.9° |
| C08 | N06 | C13 | H8 | 180.0° | 180.0° |
| C08 | N06 | C13 | O05 | 177.4° | 4.6° |
| C08 | N06 | C13 | C09 | 4.8° | 175.3° |
| N06 | C08 | C15 | H1 | 1.6° | 0.1° |
| N06 | C08 | C14 | H11 | 0.1° | 0.0° |
| N06 | C13 | O05 | C09 | 174.7° | 179.9° |
| N06 | C13 | C09 | O02 | 9.5° | 0.1° |
| N06 | C13 | C09 | C12 | 177.3° | 180.0° |
| O05 | C13 | C09 | O02 | 162.6° | 180.0° |
| O05 | C13 | C09 | C12 | 10.6° | 0.1° |
| O05 | C13 | N06 | H8 | 2.6° | 175.4° |
| C13 | C09 | O02 | C12 | 173.9° | 179.9° |
| C13 | C09 | O02 | C07 | 176.1° | 179.9° |
| C13 | C09 | C12 | C11 | 175.7° | 179.9° |
| C09 | C13 | N06 | H8 | 175.1° | 4.7° |
| C13 | C09 | C12 | H10 | 4.3° | 0.0° |
| O02 | C09 | C12 | C11 | 1.0° | 0.0° |
| C09 | O02 | C07 | C11 | 2.8° | 0.0° |
| C09 | O02 | C07 | C10 | 178.7° | 180.0° |
| O02 | C09 | C12 | H10 | 179.0° | 180.0° |
| C12 | C09 | O02 | C07 | 2.3° | 0.0° |
| C09 | C12 | C11 | H10 | 180.0° | 180.0° |
| C09 | C12 | C11 | C07 | 0.6° | 0.0° |
| C09 | C12 | C11 | H9 | 179.3° | 180.0° |
| O02 | C07 | C11 | C12 | 2.0° | 0.0° |
| O02 | C07 | C11 | C10 | 176.3° | 180.0° |
| O02 | C07 | C10 | C19 | 10.9° | 0.0° |
| O02 | C07 | C10 | C20 | 176.9° | 179.8° |
| O02 | C07 | C11 | H9 | 177.9° | 180.0° |
| C12 | C11 | C07 | H9 | 180.0° | 180.0° |
| C12 | C11 | C07 | C10 | 178.3° | 180.0° |
| C11 | C07 | C10 | C19 | 164.7° | 180.0° |
| C11 | C07 | C10 | C20 | 7.5° | 0.2° |
| C07 | C11 | C12 | H10 | 179.4° | 180.0° |
| C07 | C10 | C19 | C20 | 172.0° | 179.8° |
| C07 | C10 | C19 | C21 | 174.5° | 179.8° |
| C07 | C10 | C20 | C22 | 176.5° | 179.7° |
| C07 | C10 | C20 | H2 | 3.5° | 0.2° |
| C10 | C07 | C11 | H9 | 1.6° | 0.1° |
| C07 | C10 | C19 | H13 | 5.5° | 0.3° |
| C10 | C19 | C21 | H13 | 180.0° | 180.0° |
| C19 | C10 | C20 | C22 | 4.2° | 0.1° |
| C10 | C19 | C21 | C23 | 1.3° | 0.1° |
| C19 | C10 | C20 | H2 | 175.8° | 180.0° |
| C10 | C19 | C21 | H3 | 178.7° | 180.0° |
| C20 | C10 | C19 | C21 | 2.5° | 0.0° |
| C10 | C20 | C22 | H2 | 180.0° | 179.9° |
| C10 | C20 | C22 | C23 | 2.0° | 0.0° |
| C10 | C20 | C22 | H4 | 178.0° | 180.0° |
| C20 | C10 | C19 | H13 | 177.5° | 180.0° |
| C19 | C21 | C23 | H3 | 180.0° | 179.9° |
| C19 | C21 | C23 | C22 | 3.5° | 0.1° |
| C19 | C21 | C23 | CL1 | 177.8° | 179.9° |
| C20 | C22 | C23 | C21 | 1.8° | 0.1° |
| C20 | C22 | C23 | H4 | 180.0° | 180.0° |
| C20 | C22 | C23 | CL1 | 179.4° | 180.0° |
| C21 | C23 | C22 | CL1 | 178.7° | 179.9° |
| C21 | C23 | C22 | H4 | 178.2° | 179.9° |
| C23 | C21 | C19 | H13 | 178.7° | 180.0° |
| C23 | C22 | C20 | H2 | 178.0° | 179.9° |
| C22 | C23 | C21 | H3 | 176.5° | 180.0° |
| CL1 | C23 | C21 | H3 | 2.2° | 0.1° |
| CL1 | C23 | C22 | H4 | 0.6° | 0.0° |
| H2 | C20 | C22 | H4 | 2.0° | 0.1° |
| H3 | C21 | C19 | H13 | 1.3° | 0.1° |
| H5 | C24 | H6 | H7 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.6° | 0.0° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
