L68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | N02 | sing | 1.47Å | 1.49Å | |
| N02 | C01 | sing | 1.35Å | 1.33Å | Aromatic |
| N02 | N03 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C05 | doub | 1.37Å | 1.39Å | Aromatic |
| N03 | C04 | doub | 1.31Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.53Å | |
| C15 | C16 | sing | 1.46Å | 1.52Å | |
| C05 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.49Å | |
| C14 | C09 | sing | 1.47Å | 1.51Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| F26 | C21 | sing | 1.35Å | 1.34Å | |
| C07 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.41Å | 1.49Å | Aromatic |
| C16 | O20 | doub | 1.22Å | 1.22Å | |
| C16 | C19 | sing | 1.47Å | 1.50Å | |
| C21 | C19 | doub | 1.40Å | 1.48Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C13 | doub | 1.21Å | 1.25Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.51Å | |
| C19 | C25 | sing | 1.40Å | 1.48Å | Aromatic |
| C13 | O17 | sing | 1.35Å | 1.25Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | F27 | sing | 1.35Å | 1.35Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.48Å | 1.49Å | |
| C32 | C28 | sing | 1.41Å | 1.39Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.37Å | 1.39Å | Aromatic |
| N31 | N30 | sing | 1.40Å | 1.40Å | Aromatic |
| C29 | N30 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å | |
| N30 | H17 | sing | 0.97Å | 1.00Å | |
| O17 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | N02 | C01 | 133.0° | 125.9° |
| C06 | N02 | N03 | 115.5° | 125.9° |
| N02 | C06 | H7 | 109.5° | 109.5° |
| N02 | C06 | H8 | 109.4° | 109.4° |
| N02 | C06 | H9 | 109.5° | 109.4° |
| C01 | N02 | N03 | 111.4° | 108.2° |
| N02 | C01 | C05 | 106.0° | 107.6° |
| N02 | C01 | H5 | 127.1° | 126.2° |
| N02 | N03 | C04 | 105.8° | 108.6° |
| C01 | C05 | C04 | 108.4° | 107.5° |
| C01 | C05 | C07 | 125.3° | 126.3° |
| C05 | C01 | H5 | 127.0° | 126.2° |
| N03 | C04 | C05 | 108.4° | 108.1° |
| N03 | C04 | H6 | 125.8° | 126.0° |
| C14 | C15 | C16 | 110.5° | 120.0° |
| C15 | C14 | C09 | 110.2° | 120.0° |
| C14 | C15 | H1 | 124.8° | 119.9° |
| C15 | C14 | H13 | 124.9° | 120.0° |
| C15 | C16 | O20 | 120.6° | 120.0° |
| C15 | C16 | C19 | 119.1° | 120.0° |
| C16 | C15 | H1 | 124.8° | 120.1° |
| C04 | C05 | C07 | 126.3° | 126.3° |
| C05 | C04 | H6 | 125.8° | 125.9° |
| C05 | C07 | C08 | 119.9° | 119.9° |
| C05 | C07 | C12 | 119.5° | 119.9° |
| C14 | C09 | C08 | 119.8° | 120.2° |
| C14 | C09 | C10 | 121.4° | 120.2° |
| C09 | C14 | H13 | 124.9° | 120.0° |
| C07 | C08 | C09 | 120.6° | 119.8° |
| C08 | C07 | C12 | 120.6° | 120.3° |
| C07 | C08 | H10 | 119.7° | 120.1° |
| C08 | C09 | C10 | 118.8° | 119.6° |
| C09 | C08 | H10 | 119.7° | 120.1° |
| F26 | C21 | C19 | 120.4° | 120.0° |
| F26 | C21 | C22 | 120.8° | 120.1° |
| C07 | C12 | C11 | 121.4° | 120.3° |
| C07 | C12 | H12 | 119.3° | 119.8° |
| C09 | C10 | C11 | 118.8° | 119.8° |
| C09 | C10 | C13 | 121.7° | 120.1° |
| O20 | C16 | C19 | 120.3° | 120.0° |
| C16 | C19 | C21 | 121.1° | 120.1° |
| C16 | C19 | C25 | 121.1° | 120.1° |
| C19 | C21 | C22 | 118.9° | 119.9° |
| C21 | C19 | C25 | 117.8° | 119.9° |
| C21 | C22 | C23 | 121.3° | 120.1° |
| C21 | C22 | H3 | 119.4° | 119.9° |
| C12 | C11 | C10 | 119.7° | 120.2° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 119.3° | 119.8° |
| O18 | C13 | C10 | 119.5° | 120.0° |
| O18 | C13 | O17 | 121.9° | 120.0° |
| C11 | C10 | C13 | 119.5° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C10 | C13 | O17 | 118.7° | 120.0° |
| C19 | C25 | F27 | 121.0° | 120.0° |
| C19 | C25 | C24 | 119.0° | 119.9° |
| C13 | O17 | H18 | 109.5° | 117.0° |
| C22 | C23 | C24 | 121.9° | 120.1° |
| C22 | C23 | C28 | 119.5° | 119.9° |
| C23 | C22 | H3 | 119.4° | 120.0° |
| F27 | C25 | C24 | 120.0° | 120.1° |
| C25 | C24 | C23 | 121.1° | 120.1° |
| C25 | C24 | H4 | 119.5° | 120.0° |
| C24 | C23 | C28 | 118.6° | 119.9° |
| C23 | C24 | H4 | 119.4° | 119.9° |
| C23 | C28 | C32 | 126.1° | 126.2° |
| C23 | C28 | C29 | 125.8° | 126.2° |
| C28 | C32 | N31 | 107.8° | 108.1° |
| C32 | C28 | C29 | 108.1° | 107.5° |
| C28 | C32 | H16 | 126.1° | 126.0° |
| C32 | N31 | N30 | 108.2° | 108.6° |
| N31 | C32 | H16 | 126.1° | 125.9° |
| C28 | C29 | N30 | 107.8° | 107.6° |
| C28 | C29 | H15 | 126.1° | 126.2° |
| N31 | N30 | C29 | 108.1° | 108.3° |
| N31 | N30 | H17 | 125.9° | 125.8° |
| N30 | C29 | H15 | 126.1° | 126.2° |
| C29 | N30 | H17 | 125.9° | 125.9° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H7 | C06 | H9 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | N02 | C01 | N03 | 179.9° | 179.9° |
| C06 | N02 | C01 | C05 | 179.7° | 179.9° |
| C06 | N02 | N03 | C04 | 179.9° | 179.7° |
| C06 | N02 | C01 | H5 | 0.2° | 0.3° |
| N02 | C06 | H7 | H8 | 120.0° | 120.0° |
| N02 | C06 | H7 | H9 | 120.0° | 120.0° |
| N02 | C06 | H8 | H9 | 120.0° | 119.9° |
| N02 | C01 | C05 | H5 | 180.0° | 179.7° |
| C01 | N02 | N03 | C04 | 0.0° | 0.3° |
| N02 | C01 | C05 | C04 | 0.2° | 0.2° |
| N02 | C01 | C05 | C07 | 179.7° | 179.7° |
| C01 | N02 | C06 | H7 | 179.9° | 90.0° |
| C01 | N02 | C06 | H8 | 59.9° | 150.0° |
| C01 | N02 | C06 | H9 | 60.1° | 30.1° |
| N03 | N02 | C01 | C05 | 0.1° | 0.0° |
| N02 | N03 | C04 | C05 | 0.2° | 0.4° |
| N03 | N02 | C01 | H5 | 179.9° | 179.7° |
| N02 | N03 | C04 | H6 | 179.8° | 180.0° |
| N03 | N02 | C06 | H7 | 0.0° | 89.9° |
| N03 | N02 | C06 | H8 | 120.0° | 30.1° |
| N03 | N02 | C06 | H9 | 120.0° | 150.0° |
| C01 | C05 | C04 | N03 | 0.3° | 0.4° |
| C01 | C05 | C04 | C07 | 179.4° | 180.0° |
| C01 | C05 | C07 | C08 | 24.8° | 174.3° |
| C01 | C05 | C07 | C12 | 154.0° | 5.2° |
| C01 | C05 | C04 | H6 | 179.7° | 180.0° |
| N03 | C04 | C05 | H6 | 180.0° | 179.6° |
| N03 | C04 | C05 | C07 | 179.7° | 179.6° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C15 | C14 | C09 | H13 | 180.0° | 179.9° |
| C15 | C14 | C09 | C08 | 39.6° | 47.4° |
| C15 | C14 | C09 | C10 | 142.2° | 132.6° |
| C14 | C15 | C16 | O20 | 155.9° | 6.9° |
| C14 | C15 | C16 | C19 | 24.5° | 173.2° |
| C16 | C15 | C14 | C09 | 89.4° | 11.4° |
| C15 | C16 | O20 | C19 | 179.5° | 179.9° |
| C15 | C16 | C19 | C21 | 68.4° | 173.4° |
| C15 | C16 | C19 | C25 | 111.4° | 6.5° |
| C16 | C15 | C14 | H13 | 90.6° | 168.6° |
| C04 | C05 | C07 | C08 | 155.9° | 5.6° |
| C04 | C05 | C07 | C12 | 25.3° | 174.9° |
| C04 | C05 | C01 | H5 | 179.8° | 180.0° |
| C05 | C07 | C08 | C12 | 178.8° | 179.5° |
| C05 | C07 | C08 | C09 | 179.6° | 179.7° |
| C05 | C07 | C12 | C11 | 179.4° | 180.0° |
| C07 | C05 | C01 | H5 | 0.4° | 0.0° |
| C07 | C05 | C04 | H6 | 0.3° | 0.0° |
| C05 | C07 | C08 | H10 | 0.4° | 0.1° |
| C05 | C07 | C12 | H12 | 0.6° | 0.5° |
| C14 | C09 | C08 | C07 | 178.9° | 179.5° |
| C14 | C09 | C08 | C10 | 178.2° | 179.9° |
| C14 | C09 | C10 | C11 | 178.5° | 180.0° |
| C14 | C09 | C10 | C13 | 1.0° | 0.3° |
| C09 | C14 | C15 | H1 | 90.6° | 168.6° |
| C14 | C09 | C08 | H10 | 1.2° | 0.3° |
| C07 | C08 | C09 | H10 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.6° | 0.6° |
| C08 | C07 | C12 | C11 | 0.6° | 0.5° |
| C08 | C07 | C12 | H12 | 179.4° | 179.9° |
| C09 | C08 | C07 | C12 | 0.8° | 0.8° |
| C08 | C09 | C10 | C11 | 0.3° | 0.0° |
| C08 | C09 | C10 | C13 | 179.2° | 179.7° |
| C08 | C09 | C14 | H13 | 140.4° | 132.6° |
| F26 | C21 | C19 | C16 | 0.0° | 0.3° |
| F26 | C21 | C19 | C22 | 179.9° | 179.7° |
| F26 | C21 | C19 | C25 | 179.7° | 179.6° |
| F26 | C21 | C22 | C23 | 179.9° | 179.7° |
| F26 | C21 | C22 | H3 | 0.1° | 0.3° |
| C07 | C12 | C11 | H12 | 180.0° | 179.4° |
| C07 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C07 | C08 | H10 | 179.2° | 179.4° |
| C07 | C12 | C11 | H11 | 179.8° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.2° |
| C09 | C10 | C13 | O18 | 42.8° | 5.3° |
| C09 | C10 | C11 | C13 | 179.5° | 179.7° |
| C09 | C10 | C13 | O17 | 138.4° | 174.7° |
| C10 | C09 | C08 | H10 | 179.4° | 179.7° |
| C09 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C09 | C14 | H13 | 37.8° | 47.5° |
| O20 | C16 | C19 | C21 | 111.2° | 6.6° |
| O20 | C16 | C19 | C25 | 69.1° | 173.5° |
| O20 | C16 | C15 | H1 | 24.1° | 173.2° |
| C16 | C19 | C21 | C25 | 179.7° | 179.9° |
| C16 | C19 | C21 | C22 | 179.9° | 180.0° |
| C16 | C19 | C25 | F27 | 0.3° | 0.1° |
| C16 | C19 | C25 | C24 | 180.0° | 180.0° |
| C19 | C16 | C15 | H1 | 155.4° | 6.8° |
| C19 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C19 | C25 | F27 | 180.0° | 180.0° |
| C21 | C19 | C25 | C24 | 0.2° | 0.1° |
| C19 | C21 | C22 | H3 | 180.0° | 179.9° |
| C22 | C21 | C19 | C25 | 0.2° | 0.1° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | C28 | 179.9° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C13 | 179.4° | 180.0° |
| O18 | C13 | C10 | C11 | 136.7° | 174.5° |
| O18 | C13 | C10 | O17 | 178.8° | 179.9° |
| O18 | C13 | O17 | H18 | 0.0° | 0.0° |
| C11 | C10 | C13 | O17 | 42.2° | 5.6° |
| C10 | C11 | C12 | H12 | 179.7° | 179.4° |
| C13 | C10 | C11 | H11 | 0.6° | 0.0° |
| C10 | C13 | O17 | H18 | 178.8° | 180.0° |
| C19 | C25 | F27 | C24 | 179.7° | 179.9° |
| C19 | C25 | C24 | C23 | 0.1° | 0.1° |
| C19 | C25 | C24 | H4 | 179.9° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.1° |
| C22 | C23 | C24 | C28 | 179.8° | 180.0° |
| C22 | C23 | C28 | C32 | 0.4° | 0.3° |
| C22 | C23 | C28 | C29 | 179.8° | 180.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| F27 | C25 | C24 | C23 | 179.9° | 180.0° |
| F27 | C25 | C24 | H4 | 0.1° | 0.1° |
| C25 | C24 | C23 | H4 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 179.9° | 180.0° |
| C24 | C23 | C28 | C32 | 179.5° | 179.6° |
| C24 | C23 | C28 | C29 | 0.1° | 0.0° |
| C24 | C23 | C22 | H3 | 179.9° | 179.9° |
| C23 | C28 | C32 | C29 | 179.5° | 179.7° |
| C23 | C28 | C32 | N31 | 179.7° | 179.7° |
| C23 | C28 | C29 | N30 | 179.7° | 180.0° |
| C28 | C23 | C22 | H3 | 0.0° | 0.0° |
| C28 | C23 | C24 | H4 | 0.1° | 0.0° |
| C23 | C28 | C29 | H15 | 0.4° | 0.1° |
| C23 | C28 | C32 | H16 | 0.3° | 0.3° |
| C28 | C32 | N31 | H16 | 180.0° | 180.0° |
| C28 | C32 | N31 | N30 | 0.1° | 0.3° |
| C32 | C28 | C29 | N30 | 0.2° | 0.3° |
| C32 | C28 | C29 | H15 | 179.8° | 179.8° |
| N31 | C32 | C28 | C29 | 0.2° | 0.0° |
| C32 | N31 | N30 | C29 | 0.0° | 0.4° |
| C32 | N31 | N30 | H17 | 180.0° | 179.9° |
| C28 | C29 | N30 | N31 | 0.1° | 0.4° |
| C28 | C29 | N30 | H15 | 180.0° | 179.9° |
| C29 | C28 | C32 | H16 | 179.8° | 180.0° |
| C28 | C29 | N30 | H17 | 179.9° | 180.0° |
| N31 | N30 | C29 | H17 | 180.0° | 179.6° |
| N31 | N30 | C29 | H15 | 179.9° | 179.6° |
| N30 | N31 | C32 | H16 | 179.9° | 179.7° |
| H1 | C15 | C14 | H13 | 89.4° | 11.4° |
| H7 | C06 | H8 | H9 | 120.0° | 120.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.6° |
| H15 | C29 | N30 | H17 | 0.1° | 0.0° |
