91O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C02 | doub | 1.22Å | 1.27Å | |
| CL7 | C06 | sing | 1.74Å | 1.82Å | |
| C05 | C06 | doub | 1.37Å | 1.42Å | Aromatic |
| C05 | C01 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.47Å | 1.59Å | |
| C02 | O03 | sing | 1.35Å | 1.27Å | |
| C06 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.39Å | 1.47Å | |
| C08 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.41Å | |
| N09 | C10 | sing | 1.37Å | 1.42Å | |
| O13 | C12 | doub | 1.22Å | 1.27Å | |
| C25 | O24 | sing | 1.43Å | 1.46Å | |
| C12 | C14 | sing | 1.48Å | 1.55Å | |
| C12 | C11 | sing | 1.41Å | 1.48Å | |
| C10 | C11 | doub | 1.35Å | 1.39Å | |
| C21 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| O18 | C19 | sing | 1.43Å | 1.45Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| O03 | H16 | sing | 0.97Å | 0.95Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C02 | C01 | 116.8° | 120.0° |
| O04 | C02 | O03 | 124.9° | 120.1° |
| CL7 | C06 | C05 | 117.5° | 119.8° |
| CL7 | C06 | C08 | 119.6° | 119.9° |
| C06 | C05 | C01 | 119.8° | 120.1° |
| C05 | C06 | C08 | 122.9° | 120.3° |
| C06 | C05 | H14 | 120.1° | 119.9° |
| C05 | C01 | C02 | 119.5° | 120.1° |
| C05 | C01 | C23 | 118.6° | 119.7° |
| C01 | C05 | H14 | 120.1° | 120.0° |
| C01 | C02 | O03 | 118.2° | 120.0° |
| C02 | C01 | C23 | 122.0° | 120.2° |
| C02 | O03 | H16 | 109.5° | 117.0° |
| C06 | C08 | N09 | 121.1° | 119.9° |
| C06 | C08 | C22 | 116.2° | 120.2° |
| C01 | C23 | C22 | 120.7° | 119.7° |
| C01 | C23 | O24 | 122.6° | 120.1° |
| N09 | C08 | C22 | 122.6° | 119.9° |
| C08 | N09 | C10 | 123.6° | 120.0° |
| C08 | N09 | H9 | 118.2° | 120.0° |
| C08 | C22 | C23 | 121.8° | 120.0° |
| C08 | C22 | H1 | 119.1° | 120.0° |
| C22 | C23 | O24 | 116.6° | 120.2° |
| C23 | C22 | H1 | 119.1° | 120.0° |
| C23 | O24 | C25 | 114.9° | 117.0° |
| N09 | C10 | C11 | 121.1° | 120.0° |
| N09 | C10 | H7 | 119.5° | 120.0° |
| C10 | N09 | H9 | 118.2° | 120.0° |
| O13 | C12 | C14 | 117.5° | 120.0° |
| O13 | C12 | C11 | 120.0° | 120.0° |
| O24 | C25 | H10 | 109.5° | 109.5° |
| O24 | C25 | H11 | 109.4° | 109.5° |
| O24 | C25 | H12 | 109.5° | 109.5° |
| C14 | C12 | C11 | 122.5° | 120.0° |
| C12 | C14 | C21 | 123.4° | 120.1° |
| C12 | C14 | C15 | 121.7° | 120.1° |
| C12 | C11 | C10 | 124.0° | 120.0° |
| C12 | C11 | H8 | 118.0° | 120.0° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H8 | 118.0° | 120.0° |
| C14 | C21 | C20 | 122.3° | 119.9° |
| C21 | C14 | C15 | 114.9° | 119.8° |
| C14 | C21 | H2 | 118.9° | 120.1° |
| C21 | C20 | C17 | 121.5° | 120.1° |
| C20 | C21 | H2 | 118.9° | 120.0° |
| C21 | C20 | H3 | 119.3° | 120.0° |
| C14 | C15 | C16 | 123.3° | 119.9° |
| C14 | C15 | H13 | 118.3° | 120.0° |
| C20 | C17 | C16 | 116.8° | 120.2° |
| C20 | C17 | O18 | 120.4° | 119.9° |
| C17 | C20 | H3 | 119.3° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | H13 | 118.3° | 120.0° |
| C15 | C16 | H15 | 119.4° | 119.9° |
| C16 | C17 | O18 | 122.8° | 119.9° |
| C17 | C16 | H15 | 119.4° | 120.0° |
| C17 | O18 | C19 | 117.6° | 117.0° |
| O18 | C19 | H4 | 109.5° | 109.5° |
| O18 | C19 | H5 | 109.5° | 109.4° |
| O18 | C19 | H6 | 109.4° | 109.5° |
| H4 | C19 | H5 | 109.4° | 109.4° |
| H4 | C19 | H6 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.5° |
| H10 | C25 | H12 | 109.4° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C02 | C01 | C05 | 140.6° | 180.0° |
| O04 | C02 | C01 | O03 | 177.6° | 180.0° |
| O04 | C02 | C01 | C23 | 38.8° | 0.0° |
| O04 | C02 | O03 | H16 | 0.0° | 0.0° |
| CL7 | C06 | C05 | C08 | 179.7° | 179.7° |
| CL7 | C06 | C05 | C01 | 179.6° | 180.0° |
| CL7 | C06 | C08 | N09 | 0.3° | 0.2° |
| CL7 | C06 | C08 | C22 | 178.9° | 179.7° |
| CL7 | C06 | C05 | H14 | 0.5° | 0.3° |
| C06 | C05 | C01 | H14 | 180.0° | 179.7° |
| C06 | C05 | C01 | C02 | 179.9° | 180.0° |
| C06 | C05 | C01 | C23 | 0.5° | 0.0° |
| C05 | C06 | C08 | N09 | 179.9° | 179.9° |
| C05 | C06 | C08 | C22 | 1.4° | 0.6° |
| C05 | C01 | C02 | C23 | 179.4° | 180.0° |
| C05 | C01 | C02 | O03 | 41.8° | 0.0° |
| C01 | C05 | C06 | C08 | 0.7° | 0.3° |
| C05 | C01 | C23 | C22 | 0.8° | 0.0° |
| C05 | C01 | C23 | O24 | 179.5° | 179.7° |
| C02 | C01 | C23 | C22 | 179.8° | 180.0° |
| C02 | C01 | C23 | O24 | 0.1° | 0.3° |
| C02 | C01 | C05 | H14 | 0.2° | 0.3° |
| C01 | C02 | O03 | H16 | 177.4° | 180.0° |
| O03 | C02 | C01 | C23 | 138.8° | 180.0° |
| C06 | C08 | N09 | C22 | 178.5° | 179.5° |
| C06 | C08 | C22 | C23 | 1.0° | 0.6° |
| C06 | C08 | N09 | C10 | 149.6° | 180.0° |
| C06 | C08 | C22 | H1 | 179.0° | 179.5° |
| C08 | C06 | C05 | H14 | 179.3° | 180.0° |
| C06 | C08 | N09 | H9 | 30.4° | 0.0° |
| C01 | C23 | C22 | C08 | 0.1° | 0.3° |
| C01 | C23 | C22 | O24 | 179.7° | 179.7° |
| C01 | C23 | O24 | C25 | 160.2° | 179.7° |
| C01 | C23 | C22 | H1 | 179.9° | 179.8° |
| C23 | C01 | C05 | H14 | 179.6° | 179.7° |
| N09 | C08 | C22 | C23 | 179.5° | 179.9° |
| C08 | N09 | C10 | H9 | 180.0° | 180.0° |
| C08 | N09 | C10 | C11 | 172.0° | 174.3° |
| N09 | C08 | C22 | H1 | 0.5° | 0.1° |
| C08 | N09 | C10 | H7 | 8.1° | 5.6° |
| C08 | C22 | C23 | H1 | 180.0° | 179.9° |
| C08 | C22 | C23 | O24 | 179.7° | 180.0° |
| C22 | C08 | N09 | C10 | 31.9° | 0.5° |
| C22 | C08 | N09 | H9 | 148.1° | 179.5° |
| C22 | C23 | O24 | C25 | 20.1° | 0.0° |
| O24 | C23 | C22 | H1 | 0.2° | 0.1° |
| C23 | O24 | C25 | H10 | 180.0° | 60.0° |
| C23 | O24 | C25 | H11 | 60.0° | 60.1° |
| C23 | O24 | C25 | H12 | 60.0° | 180.0° |
| N09 | C10 | C11 | C12 | 16.2° | 5.5° |
| N09 | C10 | C11 | H7 | 180.0° | 179.9° |
| N09 | C10 | C11 | H8 | 163.8° | 174.6° |
| O13 | C12 | C14 | C11 | 179.7° | 179.9° |
| O13 | C12 | C11 | C10 | 7.9° | 5.9° |
| O13 | C12 | C14 | C21 | 11.4° | 0.1° |
| O13 | C12 | C14 | C15 | 168.9° | 180.0° |
| O13 | C12 | C11 | H8 | 172.1° | 174.2° |
| O24 | C25 | H10 | H11 | 120.0° | 120.1° |
| O24 | C25 | H10 | H12 | 120.0° | 120.1° |
| O24 | C25 | H11 | H12 | 120.0° | 120.0° |
| C14 | C12 | C11 | C10 | 171.8° | 174.1° |
| C12 | C14 | C21 | C15 | 179.7° | 179.9° |
| C12 | C14 | C21 | C20 | 179.4° | 180.0° |
| C12 | C14 | C15 | C16 | 179.3° | 179.9° |
| C12 | C14 | C21 | H2 | 0.6° | 0.4° |
| C14 | C12 | C11 | H8 | 8.2° | 5.8° |
| C12 | C14 | C15 | H13 | 0.7° | 0.1° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C11 | C12 | C14 | C21 | 168.3° | 180.0° |
| C11 | C12 | C14 | C15 | 11.4° | 0.1° |
| C12 | C11 | C10 | H7 | 163.8° | 174.6° |
| C11 | C10 | N09 | H9 | 8.1° | 5.8° |
| C14 | C21 | C20 | H2 | 180.0° | 179.6° |
| C14 | C21 | C20 | C17 | 1.4° | 0.1° |
| C21 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C21 | C20 | H3 | 178.6° | 180.0° |
| C21 | C14 | C15 | H13 | 179.6° | 180.0° |
| C20 | C21 | C14 | C15 | 0.9° | 0.1° |
| C21 | C20 | C17 | H3 | 180.0° | 179.9° |
| C21 | C20 | C17 | C16 | 0.4° | 0.0° |
| C21 | C20 | C17 | O18 | 179.6° | 179.9° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C15 | C14 | C21 | H2 | 179.1° | 179.7° |
| C14 | C15 | C16 | H15 | 178.7° | 180.0° |
| C20 | C17 | C16 | C15 | 0.9° | 0.0° |
| C20 | C17 | C16 | O18 | 180.0° | 180.0° |
| C20 | C17 | O18 | C19 | 138.9° | 180.0° |
| C17 | C20 | C21 | H2 | 178.6° | 179.7° |
| C20 | C17 | C16 | H15 | 179.2° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | O18 | 179.1° | 180.0° |
| C16 | C17 | O18 | C19 | 41.1° | 0.0° |
| C16 | C17 | C20 | H3 | 179.6° | 180.0° |
| C17 | C16 | C15 | H13 | 178.7° | 180.0° |
| O18 | C17 | C20 | H3 | 0.4° | 0.0° |
| C17 | O18 | C19 | H4 | 180.0° | 180.0° |
| C17 | O18 | C19 | H5 | 60.0° | 60.1° |
| C17 | O18 | C19 | H6 | 60.0° | 59.9° |
| O18 | C17 | C16 | H15 | 0.9° | 0.0° |
| O18 | C19 | H4 | H5 | 120.0° | 119.9° |
| O18 | C19 | H4 | H6 | 120.0° | 120.0° |
| O18 | C19 | H5 | H6 | 120.0° | 120.0° |
| H2 | C21 | C20 | H3 | 1.4° | 0.4° |
| H4 | C19 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C11 | H8 | 16.2° | 5.3° |
| H7 | C10 | N09 | H9 | 171.9° | 174.4° |
| H10 | C25 | H11 | H12 | 120.0° | 119.9° |
| H13 | C15 | C16 | H15 | 1.3° | 0.0° |
