91L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| O09 | C08 | doub | 1.22Å | 1.25Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.48Å | 1.48Å | |
| C10 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| N06 | C05 | sing | 1.38Å | 1.38Å | |
| C08 | C07 | sing | 1.47Å | 1.44Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C01 | doub | 1.41Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C07 | C18 | doub | 1.41Å | 1.43Å | Aromatic |
| O04 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | C01 | sing | 1.48Å | 1.55Å | |
| C02 | O03 | sing | 1.35Å | 1.23Å | |
| C01 | C21 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.47Å | |
| C18 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C21 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| N06 | H6 | sing | 0.97Å | 1.00Å | |
| N06 | H7 | sing | 0.97Å | 1.00Å | |
| O03 | H8 | sing | 0.97Å | 0.95Å | |
| O20 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 118.7° | 120.5° |
| C12 | C11 | C10 | 121.2° | 119.8° |
| C12 | C11 | H1 | 119.4° | 120.1° |
| C11 | C12 | H2 | 120.6° | 119.8° |
| C12 | C13 | C14 | 120.6° | 120.4° |
| C13 | C12 | H2 | 120.6° | 119.7° |
| C12 | C13 | H3 | 119.7° | 119.8° |
| C11 | C10 | C08 | 120.8° | 120.6° |
| C11 | C10 | C15 | 119.8° | 119.7° |
| C10 | C11 | H1 | 119.4° | 120.1° |
| O09 | C08 | C10 | 116.3° | 120.3° |
| O09 | C08 | C07 | 121.5° | 120.4° |
| C13 | C14 | C15 | 121.4° | 119.8° |
| C14 | C13 | H3 | 119.7° | 119.8° |
| C13 | C14 | H4 | 119.3° | 120.1° |
| C08 | C10 | C15 | 119.3° | 119.7° |
| C10 | C08 | C07 | 122.2° | 119.3° |
| C10 | C15 | C14 | 118.2° | 119.8° |
| C10 | C15 | C16 | 119.1° | 119.6° |
| N06 | C05 | C07 | 122.7° | 120.2° |
| N06 | C05 | C01 | 117.2° | 120.1° |
| C05 | N06 | H6 | 109.5° | 120.0° |
| C05 | N06 | H7 | 109.5° | 120.0° |
| C08 | C07 | C05 | 121.0° | 120.5° |
| C08 | C07 | C18 | 119.3° | 119.7° |
| C14 | C15 | C16 | 122.7° | 120.6° |
| C15 | C14 | H4 | 119.3° | 120.1° |
| C07 | C05 | C01 | 120.1° | 119.6° |
| C05 | C07 | C18 | 119.8° | 119.8° |
| C05 | C01 | C02 | 121.9° | 119.9° |
| C05 | C01 | C21 | 119.5° | 120.1° |
| C15 | C16 | C18 | 120.5° | 119.2° |
| C15 | C16 | O17 | 118.8° | 120.4° |
| C07 | C18 | C16 | 119.7° | 119.6° |
| C07 | C18 | C19 | 118.8° | 119.9° |
| O04 | C02 | C01 | 113.0° | 120.0° |
| O04 | C02 | O03 | 127.6° | 120.1° |
| C01 | C02 | O03 | 119.2° | 119.9° |
| C02 | C01 | C21 | 118.5° | 120.0° |
| C02 | O03 | H8 | 109.5° | 117.0° |
| C01 | C21 | C19 | 120.3° | 120.4° |
| C01 | C21 | H5 | 119.9° | 119.8° |
| C16 | C18 | C19 | 121.5° | 120.5° |
| C18 | C16 | O17 | 120.7° | 120.4° |
| C18 | C19 | C21 | 121.4° | 120.1° |
| C18 | C19 | O20 | 119.1° | 119.9° |
| C21 | C19 | O20 | 119.5° | 120.0° |
| C19 | C21 | H5 | 119.8° | 119.8° |
| C19 | O20 | H9 | 109.5° | 114.0° |
| H6 | N06 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| C12 | C11 | C10 | C08 | 179.6° | 180.0° |
| C12 | C11 | C10 | C15 | 0.9° | 0.1° |
| C11 | C12 | C13 | H3 | 178.7° | 179.9° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C13 | C12 | C11 | H1 | 179.0° | 179.9° |
| C12 | C13 | C14 | H4 | 178.5° | 179.9° |
| C11 | C10 | C08 | O09 | 0.5° | 13.8° |
| C11 | C10 | C08 | C15 | 179.5° | 179.9° |
| C11 | C10 | C08 | C07 | 179.4° | 166.2° |
| C11 | C10 | C15 | C14 | 1.1° | 0.1° |
| C11 | C10 | C15 | C16 | 179.7° | 179.8° |
| C10 | C11 | C12 | H2 | 178.9° | 180.0° |
| O09 | C08 | C10 | C07 | 179.9° | 180.0° |
| O09 | C08 | C10 | C15 | 179.0° | 166.2° |
| O09 | C08 | C07 | C05 | 0.9° | 13.7° |
| O09 | C08 | C07 | C18 | 179.1° | 166.4° |
| C13 | C14 | C15 | C10 | 1.4° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.5° | 179.9° |
| C14 | C13 | C12 | H2 | 178.7° | 179.9° |
| C08 | C10 | C15 | C14 | 179.4° | 180.0° |
| C10 | C08 | C07 | C05 | 179.0° | 166.3° |
| C08 | C10 | C15 | C16 | 0.2° | 0.1° |
| C10 | C08 | C07 | C18 | 1.0° | 13.6° |
| C08 | C10 | C11 | H1 | 0.4° | 0.1° |
| C15 | C10 | C08 | C07 | 1.1° | 13.8° |
| C10 | C15 | C14 | C16 | 179.2° | 179.9° |
| C10 | C15 | C16 | C18 | 0.7° | 13.6° |
| C10 | C15 | C16 | O17 | 179.7° | 166.3° |
| C15 | C10 | C11 | H1 | 179.1° | 179.9° |
| C10 | C15 | C14 | H4 | 178.6° | 179.9° |
| N06 | C05 | C07 | C08 | 0.1° | 0.1° |
| N06 | C05 | C07 | C01 | 179.2° | 180.0° |
| N06 | C05 | C07 | C18 | 179.9° | 180.0° |
| N06 | C05 | C01 | C02 | 3.2° | 0.2° |
| N06 | C05 | C01 | C21 | 179.5° | 180.0° |
| C05 | N06 | H6 | H7 | 120.0° | 179.9° |
| C08 | C07 | C05 | C18 | 180.0° | 179.9° |
| C08 | C07 | C05 | C01 | 179.3° | 179.9° |
| C08 | C07 | C18 | C16 | 0.0° | 0.1° |
| C08 | C07 | C18 | C19 | 179.8° | 179.9° |
| C14 | C15 | C16 | C18 | 178.4° | 166.2° |
| C14 | C15 | C16 | O17 | 0.6° | 13.8° |
| C15 | C14 | C13 | H3 | 178.5° | 179.9° |
| C07 | C05 | C01 | C02 | 177.6° | 179.8° |
| C07 | C05 | C01 | C21 | 1.3° | 0.1° |
| C05 | C07 | C18 | C16 | 180.0° | 180.0° |
| C05 | C07 | C18 | C19 | 0.2° | 0.0° |
| C07 | C05 | N06 | H6 | 180.0° | 30.4° |
| C07 | C05 | N06 | H7 | 60.0° | 149.6° |
| C01 | C05 | C07 | C18 | 0.7° | 0.0° |
| C05 | C01 | C02 | O04 | 145.8° | 6.0° |
| C05 | C01 | C02 | C21 | 176.3° | 179.8° |
| C05 | C01 | C02 | O03 | 29.1° | 173.9° |
| C05 | C01 | C21 | C19 | 1.2° | 0.1° |
| C05 | C01 | C21 | H5 | 178.8° | 179.8° |
| C01 | C05 | N06 | H6 | 0.8° | 149.7° |
| C01 | C05 | N06 | H7 | 119.2° | 30.4° |
| C15 | C16 | C18 | C07 | 0.8° | 13.8° |
| C15 | C16 | C18 | O17 | 179.0° | 180.0° |
| C15 | C16 | C18 | C19 | 179.3° | 166.2° |
| C16 | C15 | C14 | H4 | 0.6° | 0.3° |
| C07 | C18 | C16 | C19 | 179.9° | 180.0° |
| C07 | C18 | C16 | O17 | 179.8° | 166.2° |
| C07 | C18 | C19 | C21 | 0.1° | 0.0° |
| C07 | C18 | C19 | O20 | 179.7° | 180.0° |
| O04 | C02 | C01 | O03 | 174.9° | 179.9° |
| O04 | C02 | C01 | C21 | 30.6° | 174.1° |
| O04 | C02 | O03 | H8 | 0.0° | 0.1° |
| C02 | C01 | C21 | C19 | 177.7° | 179.7° |
| C02 | C01 | C21 | H5 | 2.3° | 0.1° |
| C01 | C02 | O03 | H8 | 174.1° | 180.0° |
| O03 | C02 | C01 | C21 | 154.6° | 5.9° |
| C01 | C21 | C19 | C18 | 0.7° | 0.1° |
| C01 | C21 | C19 | H5 | 180.0° | 179.7° |
| C01 | C21 | C19 | O20 | 179.2° | 180.0° |
| C16 | C18 | C19 | C21 | 180.0° | 180.0° |
| C16 | C18 | C19 | O20 | 0.1° | 0.0° |
| C19 | C18 | C16 | O17 | 0.3° | 13.8° |
| C18 | C19 | C21 | O20 | 179.8° | 180.0° |
| C18 | C19 | C21 | H5 | 179.3° | 179.7° |
| C18 | C19 | O20 | H9 | 0.3° | 90.0° |
| C21 | C19 | O20 | H9 | 179.9° | 90.0° |
| O20 | C19 | C21 | H5 | 0.8° | 0.3° |
| H1 | C11 | C12 | H2 | 1.1° | 0.1° |
| H2 | C12 | C13 | H3 | 1.4° | 0.0° |
| H3 | C13 | C14 | H4 | 1.6° | 0.1° |
