E91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.48Å | 1.46Å | |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C25 | C24 | doub | 1.37Å | 1.38Å | Aromatic |
| C07 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.47Å | 1.42Å | |
| C08 | N09 | doub | 1.31Å | 1.32Å | |
| N09 | N10 | sing | 1.29Å | 1.24Å | |
| N10 | C11 | doub | 1.32Å | 1.28Å | |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C23 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.48Å | 1.45Å | |
| C23 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 125.8° | 120.0° |
| O01 | C02 | C04 | 114.5° | 120.0° |
| O03 | C02 | C04 | 118.7° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C05 | 119.2° | 120.0° |
| C02 | C04 | C25 | 121.4° | 119.9° |
| C04 | C05 | C06 | 121.3° | 120.0° |
| C05 | C04 | C25 | 119.2° | 120.1° |
| C04 | C05 | H2 | 119.4° | 120.0° |
| C05 | C06 | C07 | 119.1° | 120.0° |
| C06 | C05 | H2 | 119.4° | 120.0° |
| C05 | C06 | H3 | 120.5° | 120.0° |
| C04 | C25 | C24 | 119.8° | 120.0° |
| C04 | C25 | H16 | 120.1° | 120.0° |
| C06 | C07 | C24 | 120.6° | 119.9° |
| C06 | C07 | C08 | 120.8° | 120.0° |
| C07 | C06 | H3 | 120.4° | 120.1° |
| C25 | C24 | C07 | 120.0° | 120.0° |
| C25 | C24 | H15 | 120.0° | 120.0° |
| C24 | C25 | H16 | 120.1° | 120.0° |
| C24 | C07 | C08 | 118.6° | 120.1° |
| C07 | C24 | H15 | 120.0° | 120.0° |
| C07 | C08 | N09 | 122.0° | 120.0° |
| C07 | C08 | H4 | 119.0° | 120.0° |
| C08 | N09 | N10 | 131.8° | 120.0° |
| N09 | C08 | H4 | 119.0° | 120.0° |
| N09 | N10 | C11 | 139.9° | 120.0° |
| N10 | C11 | C23 | 121.2° | 126.4° |
| N10 | C11 | C12 | 132.3° | 126.4° |
| C21 | C22 | C23 | 118.9° | 119.9° |
| C22 | C21 | C20 | 119.7° | 120.3° |
| C22 | C21 | H13 | 120.1° | 119.9° |
| C21 | C22 | H14 | 120.5° | 120.0° |
| C22 | C23 | C11 | 129.1° | 132.4° |
| C22 | C23 | C18 | 122.3° | 119.8° |
| C23 | C22 | H14 | 120.5° | 120.0° |
| C21 | C20 | C19 | 121.0° | 120.5° |
| C21 | C20 | H12 | 119.5° | 119.7° |
| C20 | C21 | H13 | 120.2° | 119.8° |
| C23 | C11 | C12 | 106.2° | 107.2° |
| C11 | C23 | C18 | 108.6° | 107.8° |
| C11 | C12 | C13 | 127.7° | 132.4° |
| C11 | C12 | C17 | 109.2° | 107.8° |
| C23 | C18 | C19 | 118.5° | 119.5° |
| C23 | C18 | C17 | 107.6° | 108.6° |
| C20 | C19 | C18 | 119.6° | 120.0° |
| C20 | C19 | H11 | 120.2° | 120.0° |
| C19 | C20 | H12 | 119.5° | 119.8° |
| C13 | C12 | C17 | 123.0° | 119.8° |
| C12 | C13 | C14 | 118.2° | 119.9° |
| C12 | C13 | H6 | 120.9° | 120.0° |
| C12 | C17 | C18 | 108.4° | 108.6° |
| C12 | C17 | C16 | 118.4° | 119.4° |
| C19 | C18 | C17 | 133.8° | 131.9° |
| C18 | C19 | H11 | 120.2° | 120.0° |
| C18 | C17 | C16 | 133.2° | 132.0° |
| C13 | C14 | C15 | 119.4° | 120.3° |
| C14 | C13 | H6 | 120.9° | 120.1° |
| C13 | C14 | H7 | 120.3° | 119.8° |
| C17 | C16 | C15 | 118.9° | 120.0° |
| C17 | C16 | H10 | 120.5° | 120.0° |
| C14 | C15 | C16 | 122.0° | 120.5° |
| C15 | C14 | H7 | 120.3° | 119.8° |
| C14 | C15 | H8 | 119.0° | 119.8° |
| C16 | C15 | H8 | 119.0° | 119.7° |
| C15 | C16 | H10 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 168.1° | 179.7° |
| O01 | C02 | C04 | C05 | 12.7° | 179.7° |
| O01 | C02 | C04 | C25 | 161.8° | 0.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | C05 | 177.9° | 0.0° |
| O03 | C02 | C04 | C25 | 7.6° | 179.8° |
| C02 | C04 | C05 | C25 | 174.6° | 179.8° |
| C02 | C04 | C05 | C06 | 176.5° | 179.9° |
| C02 | C04 | C25 | C24 | 174.4° | 179.7° |
| C04 | C02 | O03 | H1 | 168.1° | 179.7° |
| C02 | C04 | C05 | H2 | 3.5° | 0.0° |
| C02 | C04 | C25 | H16 | 5.6° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 2.8° | 0.1° |
| C05 | C04 | C25 | C24 | 0.1° | 0.5° |
| C04 | C05 | C06 | H3 | 177.2° | 179.9° |
| C05 | C04 | C25 | H16 | 179.9° | 179.7° |
| C06 | C05 | C04 | C25 | 1.9° | 0.3° |
| C05 | C06 | C07 | H3 | 180.0° | 180.0° |
| C05 | C06 | C07 | C24 | 1.9° | 0.0° |
| C05 | C06 | C07 | C08 | 178.4° | 179.9° |
| C04 | C25 | C24 | H16 | 180.0° | 179.8° |
| C04 | C25 | C24 | C07 | 1.0° | 0.4° |
| C25 | C04 | C05 | H2 | 178.2° | 179.8° |
| C04 | C25 | C24 | H15 | 179.0° | 179.7° |
| C06 | C07 | C24 | C25 | 0.0° | 0.2° |
| C06 | C07 | C24 | C08 | 179.7° | 179.9° |
| C06 | C07 | C08 | N09 | 171.0° | 180.0° |
| C07 | C06 | C05 | H2 | 177.2° | 180.0° |
| C06 | C07 | C08 | H4 | 9.0° | 0.0° |
| C06 | C07 | C24 | H15 | 180.0° | 180.0° |
| C25 | C24 | C07 | H15 | 180.0° | 179.8° |
| C25 | C24 | C07 | C08 | 179.7° | 179.8° |
| C24 | C07 | C08 | N09 | 9.3° | 0.1° |
| C24 | C07 | C06 | H3 | 178.1° | 180.0° |
| C24 | C07 | C08 | H4 | 170.7° | 180.0° |
| C07 | C24 | C25 | H16 | 179.0° | 179.7° |
| C07 | C08 | N09 | H4 | 180.0° | 179.9° |
| C07 | C08 | N09 | N10 | 177.2° | 180.0° |
| C08 | C07 | C06 | H3 | 1.6° | 0.1° |
| C08 | C07 | C24 | H15 | 0.3° | 0.1° |
| C08 | N09 | N10 | C11 | 169.2° | 180.0° |
| N09 | N10 | C11 | C23 | 6.5° | 180.0° |
| N09 | N10 | C11 | C12 | 178.6° | 0.3° |
| N10 | N09 | C08 | H4 | 2.8° | 0.0° |
| N10 | C11 | C23 | C22 | 5.6° | 0.8° |
| N10 | C11 | C23 | C12 | 173.9° | 179.7° |
| N10 | C11 | C23 | C18 | 174.2° | 179.9° |
| N10 | C11 | C12 | C13 | 7.2° | 0.1° |
| N10 | C11 | C12 | C17 | 173.7° | 180.0° |
| C21 | C22 | C23 | H14 | 180.0° | 179.7° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C21 | C22 | C23 | C11 | 179.8° | 179.6° |
| C21 | C22 | C23 | C18 | 0.4° | 0.6° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H12 | 179.6° | 179.9° |
| C23 | C22 | C21 | C20 | 0.4° | 0.3° |
| C22 | C23 | C11 | C18 | 179.8° | 179.1° |
| C22 | C23 | C11 | C12 | 179.5° | 179.5° |
| C22 | C23 | C18 | C19 | 0.5° | 0.6° |
| C22 | C23 | C18 | C17 | 180.0° | 179.7° |
| C23 | C22 | C21 | H13 | 179.6° | 179.7° |
| C21 | C20 | C19 | H12 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.0° |
| C21 | C20 | C19 | H11 | 179.6° | 180.0° |
| C20 | C21 | C22 | H14 | 179.7° | 180.0° |
| C23 | C11 | C12 | C13 | 179.8° | 179.8° |
| C23 | C11 | C12 | C17 | 0.7° | 0.2° |
| C11 | C23 | C18 | C19 | 179.7° | 179.8° |
| C11 | C23 | C18 | C17 | 0.2° | 0.5° |
| C11 | C23 | C22 | H14 | 0.2° | 0.7° |
| C12 | C11 | C23 | C18 | 0.3° | 0.4° |
| C11 | C12 | C13 | C17 | 179.0° | 180.0° |
| C11 | C12 | C17 | C18 | 0.8° | 0.0° |
| C11 | C12 | C13 | C14 | 179.5° | 180.0° |
| C11 | C12 | C17 | C16 | 179.9° | 179.9° |
| C11 | C12 | C13 | H6 | 0.6° | 0.0° |
| C23 | C18 | C19 | C20 | 0.4° | 0.3° |
| C23 | C18 | C17 | C12 | 0.6° | 0.3° |
| C23 | C18 | C19 | C17 | 179.4° | 179.7° |
| C23 | C18 | C17 | C16 | 179.4° | 179.8° |
| C23 | C18 | C19 | H11 | 179.6° | 179.7° |
| C18 | C23 | C22 | H14 | 179.6° | 179.7° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 179.8° | 179.9° |
| C19 | C20 | C21 | H13 | 179.6° | 180.0° |
| C13 | C12 | C17 | C18 | 180.0° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C17 | C16 | 1.0° | 0.1° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H7 | 179.6° | 180.0° |
| C12 | C17 | C18 | C19 | 179.9° | 180.0° |
| C12 | C17 | C18 | C16 | 178.8° | 179.9° |
| C17 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C17 | C16 | C15 | 1.4° | 0.1° |
| C17 | C12 | C13 | H6 | 179.5° | 180.0° |
| C12 | C17 | C16 | H10 | 178.6° | 180.0° |
| C19 | C18 | C17 | C16 | 1.1° | 0.1° |
| C18 | C19 | C20 | H12 | 179.6° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C18 | C17 | C16 | H10 | 0.1° | 0.1° |
| C17 | C18 | C19 | H11 | 0.2° | 0.0° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C15 | H8 | 179.1° | 179.9° |
| C17 | C16 | C15 | C14 | 1.4° | 0.1° |
| C17 | C16 | C15 | H10 | 180.0° | 179.9° |
| C17 | C16 | C15 | H8 | 178.6° | 180.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 179.6° | 180.0° |
| C14 | C15 | C16 | H10 | 178.6° | 180.0° |
| C16 | C15 | C14 | H7 | 179.1° | 179.9° |
| H2 | C05 | C06 | H3 | 2.8° | 0.0° |
| H6 | C13 | C14 | H7 | 0.4° | 0.0° |
| H7 | C14 | C15 | H8 | 0.9° | 0.0° |
| H8 | C15 | C16 | H10 | 1.4° | 0.1° |
| H11 | C19 | C20 | H12 | 0.4° | 0.1° |
| H12 | C20 | C21 | H13 | 0.4° | 0.1° |
| H13 | C21 | C22 | H14 | 0.4° | 0.0° |
| H15 | C24 | C25 | H16 | 1.0° | 0.1° |
